4-噻唑乙酸乙酯 | 77152-97-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫代酰胺
• 中文名称: 4-噻唑乙酸乙酯
• 中文别名: 3-氨基-3-巯基丙基氨基甲酸叔丁酯；N-(3-氨基-3-硫代氧基丙烷)甲酸叔丁酯；3-叔丁氧基羰基氨基硫代丙酰胺；3-BOC氨基硫代丙酰胺
• 英文名称: N-Boc β-alaninethioamide
• 英文别名: Tert-Butyl N-(3-Amino-3-Thioxopropyl)Carbamate；tert-butyl N-(3-amino-3-sulfanylidenepropyl)carbamate
• CAS: 77152-97-7
• 化学式: C₈H₁₆N₂O₂S
• mdl: MFCD02180883
• 分子量: 204.293
• InChiKey: OBDMXQCRRWGEQM-UHFFFAOYSA-N

物化性质

• 熔点：
  108-112
• 密度：
  1.124±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  96.4
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2930909090

SDS

Name:	tert-Butyl N-(3-amino-3-thioxopropyl)carbamate, 97% Material Safety Data Sheet
Synonym:
CAS:	77152-97-7

Section 1 - Chemical Product MSDS Name: tert-Butyl N-(3-amino-3-thioxopropyl)carbamate, 97% Material Safety Data Sheet
Synonym:

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SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
77152-97-7	tert-Butyl N-(3-amino-3-thioxopropyl)c	97%	unlisted

+++++
Hazard Symbols: None Listed.

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SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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SECTION 4 - FIRST AID MEASURES
Eyes:
Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately.
Notes to Physician:
Treat symptomatically and supportively.

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SECTION 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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SECTION 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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SECTION 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 77152-97-7: Personal Protective Equipment
Eyes:
Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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SECTION 9 - PHYSICAL AND CHEMICAL PROPERTIES
Physical State: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 108 - 112 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: Not available.
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C8H16N2O2S
Molecular Weight: 204

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SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, acids, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, acrid smoke and fumes.
Hazardous Polymerization: Has not been reported

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SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 77152-97-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
tert-Butyl N-(3-amino-3-thioxopropyl)carbamate - Not listed by ACGIH, IARC, or NTP.

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SECTION 12 - ECOLOGICAL INFORMATION

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SECTION 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations.

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SECTION 14 - TRANSPORT INFORMATION IATA No information available. IMO No information available. RID/ADR No information available.

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SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 77152-97-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 77152-97-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 77152-97-7 is not listed on the TSCA inventory. It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 3/21/2003 Revision #0 Date: Original. The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-噻唑乙酸乙酯 在 水 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 calcium carbonate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 48.0h， 生成 tert-butyl N-[2-(4-{[(6-methylpyridazin-3-yl)methyl]carbamoyl}-1,3-thiazol-2-yl)ethyl]carbamate
  参考文献：
  名称：

  [EN] FERROPORTIN INHIBITORS
  [FR] NOUVEAUX INHIBITEURS DE LA FERROPORTINE

  摘要：

  公开号：

  WO2017068089A9
• 作为产物：
  描述：

  N-(2-氰基乙基)氨基甲酸叔丁酯 在 sodium hydrosulfide hydrate 、 magnesium chloride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以87%的产率得到4-噻唑乙酸乙酯
  参考文献：
  名称：

  噻唑-2-乙胺的新型酰胺和脲衍生物的合成及其对布氏锥虫的活性

  摘要：

  2-（2-Benzamido）ethyl-4-phenylthiazole（1）是1035个分子（分为115个不同的支架）之一，被发现可抑制布氏锥虫（引起人类非洲锥虫病的病原体），浓度低于3.6μM，且非在由诺华研究基金会（GNF）的基因组学研究所进行的700,000种化合物库的表型高通量筛选中，对哺乳动物（Huh7）细胞具有毒性。在本实验室中，化合物1和72类似物是通过两种通用途径之一合成的。这些加10代市售的类似物进行了对所测试的T.布氏罗得西亚STIB900和体外大鼠L6成肌细胞（细胞毒性）。四十四个导数的强于一，其中八个IC 50值低于100 nM。对该寄生虫最有效和最具选择性的是尿素类似物2-（2-哌啶-1--1-基氨基）乙基-4-（3-氟苯基）噻唑（70，IC 50  = 9 nM，SI> 18,000）。测试的33种化合物中没有一种能够治愈被寄生虫感染的小鼠。但是，有7种化合

  DOI：

  10.1016/j.bmc.2016.04.006

文献信息

• THIAZOLYL-DIHYDRO-CHINAZOLINE
  申请人：Brandl Trixi

  公开号：US20070238746A1

  公开（公告）日：2007-10-11

  Disclosed are compounds of general formula (I), wherein the groups A, R 1 , R 2 , R a and R b have the meanings given in the claims and specification, the tautomers, racemates, enantiomers, diastereomers and the mixtures thereof, and optionally the pharmacologically acceptable acid addition salts, solvates and hydrates thereof, and processes for preparing these thiazolyl-dihydro-quinazolines and the use thereof as pharmaceutical compositions.

  揭示了一般式(I)的化合物， 其中，基团A，R1，R2，Ra和Rb具有权利要求和说明中给定的含义，其互变异构体，拉克酸盐，对映体，非对映体和它们的混合物，以及可选择的药理学上可接受的酸加盐，溶剂合物和水合物，以及制备这些噻唑基-二氢喹唑啉并将其用作药物组合物的方法。
• THIAZOLYL-DIHYDRO-INDAZOLE
  申请人：Maier Udo

  公开号：US20070259855A1

  公开（公告）日：2007-11-08

  Disclosed are compounds of general formula (I), wherein the groups R 1 , R 2 , R a and R b have the meanings given in the claims and specification, the tautomers, racemates, enantiomers, diastereomers and the mixtures thereof, and optionally the pharmacologically acceptable acid addition salts, solvates and hydrates thereof, and processes for preparing these thiazolyl-dihydro-indazoles and the use thereof as pharmaceutical compositions.

  揭示了一般式(I)的化合物， 其中基团R1、R2、Ra和Rb具有权利要求和说明中给定的含义，其互变异构体、消旋体、对映体、非对映异构体及其混合物，以及可选择的药理学上可接受的酸加盐、溶剂化合物和水合物，以及制备这些噻唑基二氢吲唑烷并将其用作药物组合物的方法。
• Indole, indazole and indoline derivatives as CETP inhibitors
  申请人：Conte-Mayweg Aurelia

  公开号：US20060030613A1

  公开（公告）日：2006-02-09

  The present invention relates to compounds of formula (I): wherein —X—Y—, R 1 to R 11 and n are as defined in the description and claims, and pharmaceutically acceptable salts thereof. The compounds are useful for the treatment and/or prevention of diseases which are mediated by CETP inhibitors.

  本发明涉及以下式(I)的化合物： 其中-X-Y-, R1至R11和n如描述和权利要求中所定义，并且其药学上可接受的盐。这些化合物对于治疗和/或预防通过CETP抑制剂介导的疾病是有用的。
• THIAZOLYL-DIHYDRO-CYCLOPENTAPYRAZOLE
  申请人：Breitfelder Steffen

  公开号：US20070238730A1

  公开（公告）日：2007-10-11

  Disclosed are compounds of general formula (I), wherein the groups R 1 , R 2 , R a and R b have the meanings given in the claims and specification, the tautomers, racemates, enantiomers, diastereomers and the mixtures thereof, and optionally the pharmacologically acceptable acid addition salts, solvates and hydrates thereof, and processes for preparing these thiazolyl-dihydro-cyclopentapyrazoles and the use thereof as pharmaceutical compositions.

  揭示了一般式(I)的化合物，其中基团R1、R2、Ra和Rb具有索赔和说明中给定的含义，其互变异构体、消旋体、对映体、非对映异构体及其混合物，以及可选择的药理学上可接受的酸盐、溶剂合物和水合物，以及制备这些噻唑基-二氢-环戊吡唑和将其用作药物组合物的方法。
• Synthesis and evaluation of novel 2,4-disubstituted arylthiazoles against <i>T. brucei</i>
  作者：Markos-Orestis Georgiadis、Violeta Kourbeli、Ioannis P. Papanastasiou、Andrew Tsotinis、Martin C. Taylor、John M. Kelly

  DOI：10.1039/c9md00478e

  日期：——

  The design, synthesis and pharmacological evaluation of the 4-substituted-2-[3-(adamant-1-yl)-4-fluorophenyl]thiazoles 1a–j, the 4-substituted-2-[4-(adamant-1-yl)phenyl]thiazoles 2a–h, the 2-substituted-4-[4-(adamant-1-yl)phenyl]thiazoles 3a–e, the N-substituted 2-phenylthiazol-4-ethylamides 4a, b and the N-substituted 4-phenylthiazol-2-ethylamides 4c, d is described. Compounds 1a and 2a exhibit trypanocidal

  4-取代-2-[3-(adamant-1-yl)-4-氟苯基]噻唑1a-j、4-取代-2-[4-(adamant-1- )的设计、合成和药理学评价基）苯基]噻唑2a-h，2-取代的-4-[4-（金刚烷-1-基）苯基]噻唑3a-e，N-取代的 2-苯基噻唑-4-乙基酰胺4a，b和N描述了-取代的4-苯基噻唑-2-乙基酰胺4c、d。化合物1a和2a在 IC 50 = 0.42 μM 和 IC 50范围内表现出杀锥虫活性= 0.80 μM，分别。这两种衍生物都带有亲脂性末端，由 4-(1-金刚烷基) 苯基或 3-(1-金刚烷基) 苯基部分、1,3-噻唑环和由烷基胺组成的官能末端组成并且可以被认为是治疗布氏锥虫感染的有希望的候选者。