1,3-二(苄氧羰基)-2-甲基异硫脲 | 25508-20-7

• 物质功能分类: 化学试剂 - 有机试剂 - 硫脲
• 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: 1,3-二(苄氧羰基)-2-甲基异硫脲
• 中文别名: 1,3-双(苄氧基羰基)-2-甲基-2-硫代异脲；1,3-二(苄氧基羰基)-2-甲基异硫代脲
• 英文名称: N,N'-bis(benzyloxycarbonyl)-S-methylisothiourea
• 英文别名: N,N'-dibenzyloxycarbonyl-(S)-methyl-isothiourea；benzyl (NZ)-N-[methylsulfanyl(phenylmethoxycarbonylamino)methylidene]carbamate
• CAS: 25508-20-7
• 化学式: C₁₈H₁₈N₂O₄S
• mdl: MFCD00674040
• 分子量: 358.418
• InChiKey: CGAMNSKIHXUDMK-UHFFFAOYSA-N

物化性质

• 熔点：
  60-63 °C(lit.)
• 密度：
  1.21±0.1 g/cm3(Predicted)
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）
• 稳定性/保质期：
  遵照规定使用和储存，则不会发生分解。

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  25
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.166
• 拓扑面积：
  102
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 安全说明：
  S22,S24/25
• WGK Germany：
  3
• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  密封于阴凉干燥的环境中。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 1,3-Bis(benzyloxycarbonyl)-2-methyl-2-
thiopseudourea
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. : 25508-20-7
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
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
This substance is not classified as dangerous according to Directive 67/548/EEC.
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Synonyms : 1,3-Bis(benzyloxycarbonyl)-2-methylisothiourea
2-Methyl-1,3-di-Z-isothiourea
Formula : C18H18N2O4S
Molecular Weight : 358,41 g/mol
CAS-No. : 25508-20-7
No components need to be disclosed according to the applicable regulations.

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SECTION 4: First aid measures
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
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
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
Avoid dust formation. Avoid breathing vapours, mist or gas.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
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
Provide appropriate exhaust ventilation at places where dust is formed.
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.
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
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
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
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. 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: crystalline
Colour: white
b) Odour unpleasant
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 60 - 63 °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- no data available
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.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
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
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Further information
Copyright 2013 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  1,3-二(苄氧羰基)-2-甲基异硫脲 在 盐酸 、 Ph₂PC₆H₄-polymer 、 三乙胺 、 偶氮二甲酸二乙酯 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 乙腈 为溶剂， 反应 43.0h， 生成 2-[9-[2-[bis(phenylmethoxycarbonylamino)methylideneamino]ethoxy]-2-oxo-10H-pyrimido[5,4-b][1,4]benzoxazin-3-yl]acetic acid
  参考文献：
  名称：

  Synthesis of Amino- and Guanidino-G-Clamp PNA Monomers

  摘要：

  [GRAPHICS]Syntheses of the protected amino- and guanidino-G-clamp PNA monomers, 9a and 9b, respectively, have been accomplished in eight steps from 5-bromouracil. Enhanced stacking interactions and additional hydrogen bonds with guanine should increase the affinity of PNAs incorporating these cytosine analogues for their complementary strands.

  DOI：

  10.1021/ol026815p
• 作为产物：
  描述：

  氯甲酸苄酯 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 以71%的产率得到1,3-二(苄氧羰基)-2-甲基异硫脲
  参考文献：
  名称：

  US2011/270151

  摘要：

  公开号：
• 作为试剂：
  描述：

  1,3-二(苄氧羰基)-2-甲基异硫脲 、 (R)-N2-(Diphenylacetyl)-(R)-N-[1-(4-hydroxyphenyl)ethyl]ornithine amide acetate 在 1,3-二(苄氧羰基)-2-甲基异硫脲 作用下， 生成
  参考文献：
  名称：

  [EN] NEW NPY ANTAGONISTS
  [FR] NOUVEAUX ANTAGONISTES DE NPY

  摘要：

  提供了公式（I）的药用化合物，其中Ar1，R1，R2，R3，R4，R5和R6具有描述中给出的含义，这些化合物可用作神经肽Y的拮抗剂，特别是用于治疗心血管疾病，例如血管收缩。

  公开号：

  WO1999015498A1

文献信息

• Vanilloid receptor ligands and their use in treatments
  申请人：Gore Keshav Vijay

  公开号：US20060084640A1

  公开（公告）日：2006-04-20

  Therapeutic benzimidazoles and compositions containing them, for the treatment of acute, inflammatory and neuropathic pain, dental pain, general headache, migraine, cluster headache, mixed-vascular and non-vascular syndromes, tension headache, general inflammation, arthritis, rheumatic diseases, osteoarthritis, inflammatory bowel disorders, inflammatory eye disorders, inflammatory or unstable bladder disorders, psoriasis, skin complaints with inflammatory components, chronic inflammatory conditions, inflammatory pain and associated hyperalgesia and allodynia, neuropathic pain and associated hyperalgesia and allodynia, diabetic neuropathy pain, causalgia, sympathetically maintained pain, deafferentation syndromes, asthma, epithelial tissue damage or dysfunction, herpes simplex, disturbances of visceral motility at respiratory, genitourinary, gastrointestinal or vascular regions, wounds, burns, allergic skin reactions, pruritus, vitiligo, general gastrointestinal disorders, gastric ulceration, duodenal ulcers, diarrhea, gastric lesions induced by necrotising agents, hair growth, vasomotor or allergic rhinitis, bronchial disorders or bladder disorders.

  治疗性苯并咪唑及含有它们的组合物，用于治疗急性、炎症性和神经痛、牙痛、普通头痛、偏头痛、集群头痛、混合血管和非血管综合征、紧张性头痛、一般炎症、关节炎、风湿性疾病、骨关节炎、炎症性肠道疾病、炎症性眼部疾病、炎症性或不稳定的膀胱疾病、牛皮癣、带有炎症成分的皮肤疾病、慢性炎症症状、炎症性疼痛及相关的过敏性疼痛和触痛、神经痛及相关的过敏性疼痛和触痛、糖尿病性神经病痛、烧灼性疼痛、交感神经维持性疼痛、去神经症候群、哮喘、上皮组织损伤或功能障碍、单纯疱疹、呼吸、泌尿、消化或血管区域内脏运动障碍、伤口、烧伤、过敏性皮肤反应、瘙痒、白癜风、一般胃肠道疾病、胃溃疡、十二指肠溃疡、腹泻、由坏死性剂引起的胃病变、毛发生长、血管运动性或过敏性鼻炎、支气管疾病或膀胱疾病。
• Compounds with antiparasitic activity and medicines containing same
  申请人：Vial Henri

  公开号：US20050176819A1

  公开（公告）日：2005-08-11

  The invention relates to compounds having an anti-parasitic, in particular antimalarial activity, characterized in that they correspond to general formula (I) Applications in particular as compounds with anti-parasitic activity.

  这项发明涉及具有抗寄生虫特别是抗疟活性的化合物，其特征在于它们符合一般式(I)。特别适用于具有抗寄生虫活性的化合物。
• Potent Inhibition of Influenza Sialidase by a Benzoic Acid Containing a 2-Pyrrolidinone Substituent
  作者：Venkatram R. Atigadda、Wayne J. Brouillette、Franco Duarte、Shoukath M. Ali、Yarlagadda S. Babu、Shanta Bantia、Pooran Chand、Naiming Chu、John A. Montgomery、David A. Walsh、Elise A. Sudbeck、James Finley、Ming Luo、Gillian M. Air、Graeme W. Laver

  DOI：10.1021/jm980707k

  日期：1999.7.1

  1-(4-carboxy-2-guanidinophenyl)pyrrolidin-2-one (8) was only a modest inhibitor of sialidase, the introduction of a hydroxymethyl or bis(hydroxymethyl) substituent at the C5' position of the 2-pyrrolidinone ring resulted in inhibitors (9 and 12, respectively) with low micromolar activity. Crystal structures of these inhibitors in complex with sialidase demonstrated that the substituents at the 5'-position of the 2-pyrrolidinone

  基于铅化合物4-（N-乙酰氨基）-3-胍基苯甲酸（BANA 113），其以2.5 microM的Ki抑制甲型流感唾液酸酶，设计了几种新型的唾液酸唾液酸酶芳香抑制剂。在这项研究中，BANA 113的N-乙酰基被2-吡咯烷酮环取代，该环的部分设计目的是为引入空间定向的侧链提供可能，该侧链可能与4-，5-和/或-相互作用唾液酸酶的6个亚位点。虽然母体结构1-（4-羧基-2-胍基苯基）吡咯烷-2--2-（8）只是适度的唾液酸酶抑制剂，但在2的C5'位置引入了羟甲基或双（羟甲基）取代基-吡咯烷酮环产生的微摩尔活性低的抑制剂（分别为9和12）。这些抑制剂与唾液酸酶复合的晶体结构表明2-吡咯烷酮环的5'-位的取代基在酶的4-和/或5-亚位相互作用。用疏水的3-戊基氨基取代12中的胍导致结合力大大增强，从而产生针对甲型流感病毒唾液酸酶的IC50约为50 nM的抑制剂（14），尽管对乙型流感病毒唾液酸酶的抑
• [EN] 5, 7-DIHYDRO- 6H-PYRIMIDO [ 5, 4-D] [ 1 ] BENZAZEPIN-6-THIONES AS PLK INHIBITORS<br/>[FR] 5, 7-DIHYDRO- 6H-PYRIMIDO [ 5, 4-D] [ 1 ] BENZAZÉPIN-6-THIONES UTILISÉES EN TANT QU'INHIBITEURS DE PLK
  申请人：MILLENNIUM PHARM INC

  公开号：WO2010065134A1

  公开（公告）日：2010-06-10

  This invention provides compounds of formula I: wherein R1, R2, R3, R4, R5, and R6 are as described in the specification. The compounds are inhibitors of PLK and are thus useful for treating proliferative, inflammatory, or cardiovascular disorders.

  本发明提供了公式I的化合物：其中R1、R2、R3、R4、R5和R6如说明书所述。这些化合物是PLK的抑制剂，因此可用于治疗增殖性、炎症性或心血管疾病。
• Beta lactam compounds and their use as inhibitors of tryptase
  申请人：Bristol-Myers Squibb Co.

  公开号：US06335324B1

  公开（公告）日：2002-01-01

  Compounds of the formulas: are disclosed. These compounds inhibit tryptase as well as other enzyme systems or are selective tryptase inhibitors and are useful as antiinflammatory agents particularly in the treatment of chronic asthma.

  这些化合物的结构式已被披露。这些化合物抑制色胺酸蛋白酶以及其他酶系统，或者是选择性色胺酸蛋白酶抑制剂，并且在特别是治疗慢性哮喘方面作为抗炎药物是有用的。