2-甲基-2-丙基(4-碘苄基)氨基甲酸酯 | 189132-01-2

• 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: 2-甲基-2-丙基(4-碘苄基)氨基甲酸酯
• 中文别名: (4-碘-苄基)-氨基甲酸叔丁基酯
• 英文名称: tert-butyl (4-iodobenzyl)carbamate
• 英文别名: tert-butyl N-(4-iodobenzyl)carbamate；tert-butyl N-[(4-iodophenyl)methyl]carbamate；tert-Butyl 4-iodobenzylcarbamate
• CAS: 189132-01-2
• 化学式: C₁₂H₁₆INO₂
• mdl: MFCD09701232
• 分子量: 333.169
• InChiKey: XXLBBLSVNGDBGH-UHFFFAOYSA-N

物化性质

• 熔点：
  91 °C
• 沸点：
  376.3±25.0 °C(Predicted)
• 密度：
  1.496±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2924299090
• 储存条件：
  室温

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Tert-Butyl 4-Iodobenzylcarbamate
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.
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
Acute toxicity, Oral (Category 4), H302
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
Xn Harmful R22
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 Warning
Hazard statement(s)
H302 Harmful if swallowed.
Precautionary statement(s) none
Supplemental Hazard none
Statements
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 333,17 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
Tert-Butyl 4-Iodobenzylcarbamate
Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
Tert-Butyl 4-Iodobenzylcarbamate
Xn, R22 <= 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
Flush eyes with water as a precaution.
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
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting 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. 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 contact with skin and eyes. Avoid formation of dust and aerosols.
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.
Storage class (TRGS 510): Non Combustible Solids
Specific end use(s)
Apart 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
Safety glasses with side-shields conforming to EN166 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
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
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 No data available
c) Odour Threshold No data available
d) pH No data available
e) Melting point/freezing No data available
point
f) Initial boiling point and No data available
boiling range
g) Flash point No data available
h) Evaporation 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
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
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
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. 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: -
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
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
H302 Harmful if swallowed.
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful if swallowed.
Further information
Copyright 2014 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：

  2-甲基-2-丙基(4-碘苄基)氨基甲酸酯 在 bis-triphenylphosphine-palladium(II) chloride 、 四甲基乙二胺 、 四丁基氟化铵 、 氧气 、 三乙胺 、 copper(l) chloride 作用下， 以 四氢呋喃 、 丙酮 为溶剂， 生成 4,4'-butadiynedibenzylamine
  参考文献：
  名称：

  Single-crystal-to-Single-crystal Polymerization of 4,4′-Butadiynedibenzylammonium Disorbate

  摘要：

  研究了 4,4′-丁二炔二苄基铵二硼酸盐的固态聚合。在紫外线、X 射线和 γ 射线照射下，二烯分子的聚合物产率达到了定量，而二炔分子的转化率较低。单体和聚合物晶体的 X 射线晶体结构分析表明，聚合确实是在拓扑化学聚合机制下进行的。

  DOI：

  10.1246/cl.2004.1312
• 作为产物：
  描述：

  4-碘苄醇 在 ammonium hydroxide 、 三溴化磷 作用下， 以 乙醚 、 二氯甲烷 为溶剂， 反应 138.0h， 生成 2-甲基-2-丙基(4-碘苄基)氨基甲酸酯
  参考文献：
  名称：

  一种使次膦酸二肽中的P1'取代基多样化的合成方法，可作为探索亮氨酸氨基肽酶S1'结合口袋特异性的工具。

  摘要：

  阐述了一种新的，通用的和通用的使次膦酸盐假二肽中的P1'位置多样化的方法，次膦酸盐假二肽可能是蛋白水解酶的抑制剂。该程序基于适当保护的次膦酸酯结构单元中的氨基与适当的烷基和芳基卤化物平行衍生而来。这种合成策略代表了次膦酸二肽化学的原始方法。通过基于结合在酶活性中的高苯丙氨酰基-苯丙氨酸类似物（hPheP [CH（2）] Phe）的结构的计算机辅助设计，获得了一系列P1'修饰的次膦酸二肽（胞质亮氨酸氨基肽酶的抑制剂），证实了其有用性。网站作为主导结构。在这种方法中，抑制剂P1'片段与酶的S1'区之间存在新颖的相互作用，尤其是涉及Asn330和Asp332酶残基的氢键被预测。讨论了对胞质亮氨酸氨基肽酶和氨基肽酶N的设计，合成和活性评估的细节。尽管先导化合物的效力没有提高，但是观察到合成抑制剂对两种研究的酶的显着选择性。

  DOI：

  10.1016/j.bmc.2007.02.042

文献信息

• [EN] COMPOUNDS AS MODULATORS OF ROR GAMMA<br/>[FR] COMPOSÉS UTILISÉS COMME MODULATEURS DE ROR GAMMA
  申请人：BOEHRINGER INGELHEIM INT

  公开号：WO2015160654A1

  公开（公告）日：2015-10-22

  The present invention encompasses compounds of the formula (I) wherein the variables are defined herein which are suitable for the modulation of RORγ and the treatment of diseases related to the modulation of RORγ. The present invention also encompasses processes of making compounds of formula (I) and pharmaceutical preparations containing them.

  本发明涵盖了式（I）的化合物，其中变量如本文所定义，适用于调节RORγ并治疗与调节RORγ相关的疾病。本发明还涵盖了制备式（I）化合物的方法以及含有它们的药物制剂。
• Highly Functionalized Biaryls via Suzuki-Miyaura Cross-Coupling Catalyzed by Pd@MOF under Batch and Continuous Flow Regimes
  作者：Vlad Pascanu、Peter R. Hansen、Antonio Bermejo Gómez、Carles Ayats、Ana E. Platero-Prats、Magnus J. Johansson、Miquel À. Pericàs、Belén Martín-Matute

  DOI：10.1002/cssc.201402858

  日期：2015.1

  currently existing commercial procedures. Most importantly, Pd@MIL‐101‐NH2 was packed in a micro‐flow reactor, which represents the first report of metallic nanoparticles supported on MOFs employed in flow chemistry for catalytic applications. A small library of 11 isolated compounds was created in a continuous experiment without replacing the catalyst, demonstrating the potential of the catalyst for large‐scale

  通过在功能化介孔MOF（8 wt％Pd @ MIL-101（Cr）-NH 2）中负载的Pd纳米粒子催化的Suzuki-Miyaura交叉偶联反应，成功合成了多种多样的40多种高度官能化的联芳基。尽管存在各种官能团和/或几个杂原子，但可以在迄今报道的某些最温和的条件下实现这一目标，并且可以保持对金属物种浸出的强有力控制。一些目标分子是药物合成中的重要中间体，我们清楚地举例说明了该催化系统的多功能性，与当前现有的商业程序相比，该催化系统的收率更高。最重要的是，Pd @ MIL-101-NH 2将其装在微流反应器中，这代表了在流化学中用于催化应用的MOF上负载的金属纳米颗粒的首次报道。在不替换催化剂的情况下，通过连续实验创建了一个11个分离的化合物的小型文库，证明了该催化剂在大规模应用中的潜力。
• N -[4-(Methylsulfonylamino)benzyl]thiourea analogues as vanilloid receptor antagonists: analysis of structure–activity relationships for the ‘C-Region’
  作者：Jeewoo Lee、Sang-Uk Kang、Ju-Ok Lim、Hyun-Kyung Choi、Mi-kyung Jin、Attila Toth、Larry V Pearce、Richard Tran、Yun Wang、Tamas Szabo、Peter M Blumberg

  DOI：10.1016/j.bmc.2003.10.047

  日期：2004.1

  hylsulfonylamino)benzyl] thiourea (2) was a high affinity antagonist of the vanilloid receptor with a binding affinity of K(i)=63 nM and an antagonism of K(i)=53.9 nM in rat VR1 heterologously expressed in Chinese hamster ovary (CHO) cells (Mol. Pharmacol. 2002, 62, 947-956). In an effort to further improve binding affinity and antagonistic potency, we have modified the C-region of the lead 4-t-butylbenzyl

  我们最近报道，N-（4-叔丁基苄基）-N'-[4-（甲基磺酰基氨基）苄基]硫脲（2）是香草素受体的高亲和力拮抗剂，结合亲和力为K（i）= 63 nM和在中国仓鼠卵巢（CHO）细胞中异源表达的大鼠VR1中K（i）= 53.9 nM的拮抗作用（Mol。Pharmacol。2002，62，947-956）。为了进一步提高结合亲和力和拮抗力，我们用多种替代物（例如芳烷基，烷基，4-炔基苄基，茚满基，3,3-二芳基丙基）修饰了4-叔丁基苄基铅的C区。 4-烷氧基苄基，4-取代的哌嗪和哌啶。亲脂性替代物，芳基烷基和烷基，在结合亲和力和拮抗力上适度降低；具有杂原子的基团导致急剧减少。
• 嘧啶或吡啶并吡啶酮类化合物及其制备方法 和应用
  申请人：广州必贝特医药技术有限公司

  公开号：CN105622638B

  公开（公告）日：2018-10-02

  本发明公开了一种式Ⅰ所示的嘧啶或吡啶并吡啶酮类化合物及其制备方法和应用，属于药物制备技术领域。该类化合物具有高效及选择性的抑制细胞周期依赖性激酶(Cdks)CDK4和CDK6的活性，进而通过抑制CDK4/CDK6阻止肿瘤细胞分裂。因此，本发明的化合物能够用于CDK4和CDK6所参与细胞周期控制失调导致各种疾病，特别适用于恶性肿瘤的治疗。
• [EN] UREA DERIVATIVES AS ANTIBACTERIAL AGENTS<br/>[FR] DÉRIVÉS D'URÉE EN TANT QU'AGENTS ANTIBACTÉRIENS
  申请人：SCHERING CORP

  公开号：WO2010017060A1

  公开（公告）日：2010-02-11

  This invention relates to compounds of the Formula (I):or a pharmaceutically acceptable salt, solvate, ester or isomer thereof, which is useful for the treatment of diseases or conditions mediated by LpxC.

  这项发明涉及以下化合物的结构（I）：或其药用盐、溶剂合物、酯或异构体，用于治疗由LpxC介导的疾病或症状。