(S)-对氯-Β-苯丙氨醇 | 886061-26-3

• 物质功能分类: 有机原料 - 醇、酚、酚醇类化合物及衍生物 - 酚醇类极其卤化、磺化、硝化或亚硝化衍生物
• 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: (S)-对氯-Β-苯丙氨醇
• 中文别名: (S)-对氯-b-苯丙氨醇；(S)-3-(4-氯苯基)-beta-氨基丙醇；(S)-对氯-β-苯丙氨醇
• 英文名称: (S)-3-amino-3-(4-chlorophenyl)propan-1-ol
• 英文别名: (3S)-3-amino-3-(4-chlorophenyl)propan-1-ol
• CAS: 886061-26-3
• 化学式: C₉H₁₂ClNO
• 分子量: 185.653
• InChiKey: JGNACDMQJLVKIU-VIFPVBQESA-N

物化性质

• 熔点：
  53-56 °C
• 沸点：
  327.9±27.0 °C(Predicted)
• 密度：
  1.216

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  46.2
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 海关编码：
  2922199090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  2-8℃，阴凉干燥处保存。

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: (S)-3-Amino-3-(4-chloro-phenyl)-propan-1-ol
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: (S)-3-Amino-3-(4-chloro-phenyl)-propan-1-ol
CAS number: 886061-26-3

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H12ClNO
Molecular weight: 185.7

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides, hydrogen chloride.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (S)-对氯-Β-苯丙氨醇 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 24.75h， 生成 (S)-3-(tert-butoxycarbonylamino)-3-(4-chlorophenyl)propyl methanesulfonate
  参考文献：
  名称：

  Discovery of 4-Amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (AZD5363), an Orally Bioavailable, Potent Inhibitor of Akt Kinases

  摘要：

  Wide-ranging exploration of analogues of an ATP-competitive pyrrolopyrimidine inhibitor of Akt led to the discovery of clinical candidate AZD5363, which showed increased potency, reduced hERG affinity, and higher selectivity against the closely related AGC kinase ROCK. This compound demonstrated good preclinical drug metabolism and pharmacokinetics (DMPK) properties and, after oral dosing, showed pharmacodynamic knockdown of phosphorylation of Akt and downstream biomarkers in vivo, and inhibition of tumor growth in a breast cancer xenograft model.

  DOI：

  10.1021/jm301762v
• 作为产物：
  描述：

  (S)-3-氨基-3-(4-氯苯基)丙酸 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 以80%的产率得到(S)-对氯-Β-苯丙氨醇
  参考文献：
  名称：

  使用H2O2，钌催化烯烃的不对称环氧化，第一部分：合成新的手性N，N，N-三齿pybox和pyboxazine配体及其钌配合物。

  摘要：

  详细描述了手性三齿N，N，N-吡啶-2，6-双恶唑啉3（pyboxbox配体）和N，N，N-吡啶-2，6-双恶嗪4（pyboxazine配体）的合成。这些新的配体构成了用于不对称催化的有用工具箱。化合物3和4可方便地通过对映体纯的α-或β-氨基醇与二甲基吡啶-2，6-二羧酸二亚氨基酯环化而制备。相应的钌配合物是有效的不对称环氧化催化剂，并以高收率制备并通过光谱学手段充分表征。这些钌络合物中的四个已通过X射线晶体学表征。哒嗪络合物[2,6-双-[（4S）-4-苯基-5,6-二氢-4H- [1,3]恶嗪基]吡啶]（吡啶-2,6的分子结构首次） -二羧酸四硼酸酯）钌（S）-2 aa，

  DOI：

  10.1002/chem.200501261

文献信息

• [EN] PYRROLO [2, 3 -D] PYRIMIDIN DERIVATIVES AS PROTEIN KINASE B INHIBITORS<br/>[FR] DÉRIVÉS PYRROLO[2,3-D]PYRIMIDINE COMME INHIBITEURS DE LA PROTÉINE KINASE B
  申请人：ASTRAZENECA AB

  公开号：WO2009047563A1

  公开（公告）日：2009-04-16

  The invention relates to a novel group of compounds of Formula (I) or salts thereof: wherein Y, Z1, Z2, R1, R4, R5 and n are as described in the specification, which may be useful in the treatment or prevention of a disease or medical condition mediated through protein kinase B (PKB) such as cancer. The invention also relates to pharmaceutical compositions comprising said compounds, methods of treatment of diseases mediated by PKB using said compounds and methods for preparing compounds of Formula (I).

  该发明涉及一类新型化合物，其化学式为（I）或其盐：其中Y、Z1、Z2、R1、R4、R5和n如规范中所述，这些化合物可能在通过蛋白激酶B（PKB）介导的疾病或医疗状况的治疗或预防中有用，例如癌症。该发明还涉及包含所述化合物的药物组合物，使用所述化合物治疗通过PKB介导的疾病的方法，以及制备化合物（I）的方法。
• [EN] AMINOPYRIMIDINE DERIVATIVES FOR USE AS MODULATORS OF KINASE ACTIVITY<br/>[FR] DÉRIVÉS AMINOPYRIMIDINES À UTILISER EN TANT QUE MODULATEURS D'ACTIVITÉ KINASE
  申请人：MERCK PATENT GMBH

  公开号：WO2013040044A1

  公开（公告）日：2013-03-21

  The invention provides novel heterocyclic amine compounds accord¬ ing to Formula (I) and their manufacture and use for the treatment of hyperproliferative diseases, such as cancer.

  这项发明提供了根据式（I）制备的新型杂环胺化合物，以及它们的制备和用于治疗高增殖性疾病，如癌症。
• [EN] DIHYDROPYRROLOPYRIDINE INHIBITORS OF ROR-GAMMA<br/>[FR] INHIBITEURS DE ROR-GAMMA À BASE DE DIHYDROPYRROLOPYRIDINE
  申请人：VITAE PHARMACEUTICALS INC

  公开号：WO2015116904A1

  公开（公告）日：2015-08-06

  Provided are novel compounds of Formula (I): pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof, which are useful in the treatment of diseases and disorders mediated by RORy. Also provided are pharmaceutical compositions comprising the novel compounds of Formula (I) and methods for their use in treating one or more inflammatory, metabolic, autoimmune and other diseases or disorders.

  提供了化合物的新结构（I）：其药用盐以及药物组合物，可用于治疗由RORγ介导的疾病和紊乱。还提供了包含化合物的新结构（I）的药物组合物以及其在治疗一个或多个炎症、代谢、自身免疫和其他疾病或紊乱中的使用方法。
• Deep learning-driven scaffold hopping in the discovery of Akt kinase inhibitors
  作者：Zuqin Wang、Ting Ran、Fang Xu、Chang Wen、Shukai Song、Yang Zhou、Hongming Chen、Xiaoyun Lu

  DOI：10.1039/d1cc03392a

  日期：——

  A deep conditional transformer neural network, SyntaLinker, was used for scaffold hopping in the discovery of Akt inhibitors. A novel Akt kinase inhibitor 1d with high potency (Akt1 IC₅₀ = 88 nM, U937 IC₅₀ = 0.39 μM) was discovered.

  使用深度条件转换器神经网络SyntaLinker进行骨架跳跃，发现了一种新的具有高效能的Akt激酶抑制剂1d（Akt1 IC50 = 88 nM，U937 IC50 = 0.39 μM）。
• [EN] PROCESSES FOR THE PREPARATION OF AZD5363 AND NOVEL INTERMEDIATE USED THEREIN<br/>[FR] PROCÉDÉS DE PRÉPARATION D'AZD5363 ET NOUVEL INTERMÉDIAIRE UTILISÉ DANS CES DERNIERS
  申请人：ASTRAZENECA AB

  公开号：WO2015181532A1

  公开（公告）日：2015-12-03

  There is provided a process for the preparation of AZD5363, or a salt of AZD5363, comprising: (a) the reaction of 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-l,8- diazaspiro[4.5]decane-2,4-dione: or a salt thereof, with (S)-3-amino-3-(4-chlorophenyl)propan-1-ol, or a salt thereof, in the presence of base; and (b) either isolating AZD5363 or isolating AZD5363 as a salt. 8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-oxa-1,8-diazaspiro[4.5]decane-2,4-dione is provided and is prepared by reacting 4-(alkyloxycarbonylamino)-1-(7H-pyrrolo[2,3-d]pyrimidin-4- yl)piperidine-4-carboxylic acid, or a salt thereof, with a cyclising agent

  提供一种制备AZD5363或其盐的方法，包括：(a)将8-(7H-吡咯并[2,3-d]嘧啶-4-基)-3-氧杂-1,8-二氮杂螺[4.5]癸烷-2,4-二酮或其盐与(S)-3-氨基-3-(4-氯苯基)丙醇或其盐在碱存在下反应；(b)隔离AZD5363或作为盐隔离AZD5363。提供8-(7H-吡咯并[2,3-d]嘧啶-4-基)-3-氧-1,8-二氮杂螺[4.5]癸烷-2,4-二酮，通过将4-(烷氧羰基氨基)-1-(7H-吡咯并[2,3-d]嘧啶-4-基)哌啶-4-羧酸或其盐与环化剂反应制备。