苄基硫代乙酰亚胺盐酸盐 | 32894-07-8

• 物质功能分类: 化学试剂 - 有机试剂 - 酯类
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 苄基硫代乙酰亚胺盐酸盐
• 中文别名: 硫代乙酰亚氨酸苯甲酯盐酸盐
• 英文名称: S-benzyl thioacetimidate hydrochloride
• 英文别名: 1-benzylsulfanylethylideneazanium;chloride
• CAS: 32894-07-8
• 化学式: C₉H₁₁NS*ClH
• mdl: MFCD05865210
• 分子量: 201.72
• InChiKey: OVQWHRFBVPDPCD-UHFFFAOYSA-N

物化性质

• 熔点：
  157-161 °C(lit.)
• 溶解度：
  溶于DMF、甲醇
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解，未有已知危险发生。 应避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  2.31
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.222
• 拓扑面积：
  49.2
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S39
• 危险类别码：
  R41
• 海关编码：
  2930909090
• WGK Germany：
  3
• 危险标志：
  GHS05
• 危险性描述：
  H318
• 危险性防范说明：
  P280,P305 + P351 + P338

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Benzyl thioacetimidate hydrochloride
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 32894-07-8
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Serious eye damage (Category 1), H318
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xi Irritant R41
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
H318 Causes serious eye damage.
Precautionary statement(s)
P280 Wear protective gloves/ eye protection/ face protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Synonyms : Thiobenzylacetimidatehydrochloride
Formula : C9H11NS · HCl
Molecular Weight : 201,72 g/mol
CAS-No. : 32894-07-8
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
Thiobenzylacetimidate hydrochloride
CAS-No. 32894-07-8 Eye Dam. 1; H318 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
Thiobenzylacetimidate hydrochloride
CAS-No. 32894-07-8 Xi, R41 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Sulphur oxides, Hydrogen chloride gas
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Stench.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour Stench.
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 157 - 161 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 2,136
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: 3334
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Aviation regulated liquid, n.o.s. (Thiobenzylacetimidate hydrochloride)
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: 9
Packaging group
ADR/RID: - IMDG: - IATA: III
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  苄基硫代乙酰亚胺盐酸盐 在 sodium hydroxide 作用下， 生成 二苄基二硫
  参考文献：
  名称：

  Singh, Harjit; Batra, Manohar S.; Singh, Paramjit, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1985, vol. 24, p. 131 - 136

  摘要：

  DOI：
• 作为产物：
  描述：

  thioformimidic acid benzyl ester, hydrochloride 在 盐酸 、 乙醚 、 水 作用下， 生成 苄基硫代乙酰亚胺盐酸盐
  参考文献：
  名称：

  Houben; Zivadinovitsch, Chemische Berichte, 1936, vol. 69, p. 2352,2358

  摘要：

  DOI：
• 作为试剂：
  描述：

  4-氨基吡唑-5-羧酸乙酯 在 吡啶 、 苄基硫代乙酰亚胺盐酸盐 作用下， 生成 5-甲基-1H-吡唑并[3,4-e]嘧啶-7-醇
  参考文献：
  名称：

  发现新型 N-1 取代的吡唑并嘧啶酮作为有效的选择性 PDE2 抑制剂

  摘要：

  对一系列N 1 取代的吡唑并嘧啶酮 PDE2 抑制剂进行了重点 SAR 研究，以揭示具有出色效力和选择性的化合物。该系列源自先前确定的内部先导，旨在增强与 PDE2 结合口袋中关键氨基酸的空间相互作用。化合物26被鉴定为具有优异 PDE2 选择性和良好理化性质的先导化合物。

  DOI：

  10.1016/j.bmcl.2021.128082

文献信息

• Total Synthesis of a Densely Functionalized <i>Plesiomonas shigelloides</i> Serotype 51 Aminoglycoside Trisaccharide Antigen
  作者：Chunjun Qin、Benjamin Schumann、Xiaopeng Zou、Claney L. Pereira、Guangzong Tian、Jing Hu、Peter H. Seeberger、Jian Yin

  DOI：10.1021/jacs.8b00148

  日期：2018.2.28

  functionalized trisaccharide repeating unit 2 from P. shigelloides serotype 51 from three monosaccharides. A judicious choice of building blocks and reaction conditions allowed for the four amino groups adorning the sugar rings to be installed with two N-acetyl (Ac) groups, rare acetamidino (Am), and d-3-hydroxybutyryl (Hb) groups. The strategy for the differentiation of amino groups in trisaccharide 2 will

  Plesiomonas shigelloides 是一种导致严重旅行者腹泻频繁爆发的病原体，会导致严重的肠外感染。由于抗生素耐药性增加和疫苗不可用，由志贺氏假单胞菌引起的败血症和脑膜炎与高死亡率有关。病原体表达的碳水化合物抗原通常在结构上是独特的，是开发疫苗和诊断的目标。在这里，我们报告了来自三种单糖的志贺氏菌血清型 51 的高度功能化三糖重复单元 2 的全合成。对构建块和反应条件的明智选择允许装饰糖环的四个氨基与两个 N-乙酰 (Ac) 基团、罕见的乙酰脒基 (Am) 和 d-3-羟基丁酰基 (Hb) 基团一起安装。
• <i>N</i>-Phenylamidines as Selective Inhibitors of Human Neuronal Nitric Oxide Synthase:  Structure−Activity Studies and Demonstration of in Vivo Activity
  作者：Jon L. Collins、Barry G. Shearer、Jeffrey A. Oplinger、Shuliang Lee、Edward P. Garvey、Mark Salter、Claire Duffy、Thimysta C. Burnette、Eric S. Furfine

  DOI：10.1021/jm980072p

  日期：1998.7.1

  the amidine nitrogen and phenyl ring to give N-(3-(aminomethyl)phenyl)acetamidine (14) dramatically altered the selectivity to give a neuronal selective nitric oxide synthase (nNOS) inhibitor. Part of this large shift in selectivity was due to 14 being a rapidly reversible inhibitor of iNOS in contrast to the essentially irreversible inhibition of iNOS observed with 13. Structure-activity studies revealed

  与内皮和诱导型亚型相比，可能需要选择性抑制一氧化氮合酶（NOS）的神经元亚型，以治疗由一氧化氮过量产生引起的神经系统疾病。最近，我们将N-（3-（氨基甲基）苄基）乙am（13）描述为一种缓慢，紧密结合的抑制剂，对人诱导型一氧化氮合酶（iNOS）具有高度选择性。除去the氮和苯环之间的单个亚甲基桥以得到N-（3-（氨基甲基）苯基）乙am（14）极大地改变了选择性，从而得到了神经元选择性一氧化氮合酶（nNOS）抑制剂。选择性大幅度变化的部分原因是14是iNOS的快速可逆抑制剂，而13观察到的iNOS基本上不可逆的抑制。结构活性研究表明，与芳香环相连的碱性胺官能团和空间紧凑的idine是此类NOS抑制剂的关键药效​​团。用N-（3-（氨基甲基）苯基）-2-呋喃基idine啶（77）可获得最大的nNOS抑制能力（Ki-nNOS = 0.006 microM; Ki-eNOS = 0.35 microM;
• Insecticidal compositions and methods of killing insects using
  申请人：Velsicol Chemical Corporation

  公开号：US03961050A1

  公开（公告）日：1976-06-01

  This invention discloses compounds of the formula ##SPC1## Wherein Y is selected from the group consisting of hydrogen and alkyl of from 1 to 3 carbon atoms; X is selected from the group consisting of oxygen and sulfur; R.sup.1 and R.sup.2 are independently selected from the group consisting of alkyl, alkoxy and akylthio, provided a maximum of one of R.sup.1 and R.sup.2 is alkyl; and Z is selected from the group consisting of alkyl, halogen, haloalkyl and nitro. Further disclosed are insecticidal compositions utilizing the compounds of the foregoing description.

  这项发明揭示了以下结构的化合物##SPC1## 其中Y选自由氢和1至3个碳原子的烷基组成的群; X选自由氧和硫组成的群; R.sup.1和R.sup.2分别选自由烷基、烷氧基和烷硫基组成的群，前提是R.sup.1和R.sup.2中最多只有一个是烷基; Z选自由烷基、卤素、卤代烷基和硝基组成的群。还公开了利用上述描述的化合物的杀虫组合物。
• Acetamidine derivatives and their use as inhibitors for the nitric oxide
  申请人：Glaxo Wellcome Inc.

  公开号：US05866612A1

  公开（公告）日：1999-02-02

  A class of acetamidine derivatives of general formula (I) ##STR1## wherein R.sup.1 is hydrogen, C.sub.1-6 hydrocarbyl group optionally substituted by halo, halo, nitro, cyano or a group XR.sup.3 wherein X is oxygen, C(O).sub.m wherein m is 1 or 2, S(O).sub.n wherein n is 0, 1 or 2, or a group NR.sup.4 wherein R.sup.4 is hydrogen or C.sub.1-6 alkyl; and R.sup.3 is hydrogen, C.sub.1-6 alkyl, or a group NR.sup.5 R.sup.6 wherein R.sup.5 and R.sup.6 are independently hydrogen or C.sub.1-6 alkyl, provided that R.sup.3 is not NR.sup.5 R.sup.6 when X is oxygen or S(O).sub.n; R.sup.1a and R.sup.1b are independently selected from hydrogen and halo; R.sup.2 is a C.sub.1-14 hydrocarbyl group which may optionally contain one or two heteroatoms, the group R.sup.2 being optionally substituted by one or more groups independently selected from halo; N.sub.3 ; nitro; CF.sub.3 ; ZR.sup.7 wherein Z is oxygen, C(O).sub.m' wherein m' is 1 or 2, S(O).sub.n' wherein n' is 0, 1 or 2, or a group NR.sup.8 wherein R.sup.8 is hydrogen or C.sub.1-6 alkyl and R.sup.7 is hydrogen, C.sub.1-6 alkyl or a group NR.sup.9 R.sup.10 wherein R.sup.9 and R.sup.10 are independently hydrogen or C.sub.1-6 alkyl; or R.sup.2 is substituted by a group (a) ##STR2## wherein R.sup.11 has a definition the same as for R.sup.1 ; with the proviso that when R.sup.1 is a C.sub.1-6 alkyl group and R.sup.2 is a C.sub.1-14 hydrocarbyl substituted by two groups ZR.sup.7 wherein one group ZR.sup.7 is CO.sub.2 H, the other group ZR.sup.7 is not NH.sub.2; and salts thereof, methods for the manufacture thereof, and therapies, particularly inhibtion of nitric oxide synthase, is disclosed.

  一类一般式（I）的乙酰胺衍生物，其中R.sup.1为氢，C.sub.1-6烃基，可选择地被卤素，卤素，硝基，氰基或一个基团XR.sup.3取代，其中X为氧，C（O）.sub.m，其中m为1或2，S（O）.sub.n，其中n为0，1或2，或一个基团NR.sup.4，其中R.sup.4为氢或C.sub.1-6烷基；R.sup.3为氢，C.sub.1-6烷基，或一个基团NR.sup.5R.sup.6，其中R.sup.5和R.sup.6独立地为氢或C.sub.1-6烷基，但要求当X为氧或S（O）.sub.n时，R.sup.3不是NR.sup.5R.sup.6；R.sup.1a和R.sup.1b独立地选自氢和卤素；R.sup.2为一个C.sub.1-14烃基，可选择地含有一个或两个杂原子，基团R.sup.2可选择地被一个或多个独立选择的基团取代，这些基团包括卤素；N.sub.3；硝基；CF.sub.3；ZR.sup.7，其中Z为氧，C（O）.sub.m'，其中m'为1或2，S（O）.sub.n'，其中n'为0，1或2，或一个基团NR.sup.8，其中R.sup.8为氢或C.sub.1-6烷基，R.sup.7为氢，C.sub.1-6烷基或一个基团NR.sup.9R.sup.10，其中R.sup.9和R.sup.10独立地为氢或C.sub.1-6烷基；或R.sup.2被一个基团（a）取代，其中R.sup.11的定义与R.sup.1相同；但要求当R.sup.1为C.sub.1-6烷基基团且R.sup.2为一个被两个基团ZR.sup.7取代的C.sub.1-14烃基时，其中一个基团ZR.sup.7为CO.sub.2 H，另一个基团ZR.sup.7不是NH.sub.2；以及其盐，其制备方法，以及疗法，特别是对一氧化氮合酶的抑制。
• Use of 2-aminothiazoline derivatives as inhibitors of inducible no-synthase
  申请人：——

  公开号：US20020022631A1

  公开（公告）日：2002-02-21

  The present invention relates to the use of 2-aminothiazoline derivatives of formula: 1 in which either R 1 is a hydrogen atom or an alkyl radical and R 2 is an alkyl, -alk-NH 2 , —CH 2 —R 3 , —CH 2 —S—R 4 or phenyl radical substituted with a nitro or —NH—C(═NH)CH 3 radical, or R 1 is an alkyl radical and R 2 is a hydrogen atom, R 3 is a (3-6C) cycloalkyl, pyridyl, pyridyl N-oxide, thienyl, thiazolyl, imidazolyl, pyrazinyl, triazolyl or phenyl radical or a phenyl radical substituted with a nitro, hydroxy or carboxyl radical, R 4 represents a pyridyl or pyridyl N-oxide radical, alk represents an alkylene radical, or pharmaceutically acceptable salts thereof, as inhibitors of inducible NO-synthase.

  本发明涉及通式1的2-氨基噻唑啉衍生物的用途： 其中，R1为氢原子或烷基基团，R2为烷基、-烷-NH2、—CH2—R3、—CH2—S—R4或被硝基或—NH—C(═NH)CH3基团取代的苯基基团；或者，R1为烷基基团，R2为氢原子，R3为(3-6C)环烷基、吡啶基、吡啶基N-氧化物、噻吩基、噻唑基、咪唑基、吡嗪基、三唑基或苯基基团，或被硝基、羟基或羧基基团取代的苯基基团，R4代表吡啶基或吡啶基N-氧化物基团，烷代表亚烷基基团，或其药学上可接受的盐，作为诱导型NO合酶抑制剂。