3-甲醇异喹啉 | 76884-34-9

• 物质功能分类: 医药中间体 - 杂环化合物 - 异喹啉类化合物
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 中文名称: 3-甲醇异喹啉
• 中文别名: 异喹啉-3-基甲醇；异喹啉-3-甲醇
• 英文名称: isoquinolin-3-ylmethanol
• 英文别名: 3-Hydroxymethylisoquinoline
• CAS: 76884-34-9
• 化学式: C₁₀H₉NO
• mdl: MFCD01859798
• 分子量: 159.188
• InChiKey: CMGQQHGOFWZGJH-UHFFFAOYSA-N

物化性质

• 熔点：
  81℃
• 沸点：
  335.1±17.0 °C(Predicted)
• 密度：
  1.218±0.06 g/cm3 (20 ºC 760 Torr)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  33.1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2933499090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: Isoquinolin-3-ylmethanol
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: Isoquinolin-3-ylmethanol
CAS number: 76884-34-9

---

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.

---

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.

---

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.

---

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:

---

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.

---

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: C10H9NO
Molecular weight: 159.2

---

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.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

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.

---

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

---

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.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-甲醇异喹啉 在 草酰氯 、 二甲基亚砜 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 以89%的产率得到异喹啉-3-甲醛
  参考文献：
  名称：

  Homochiral isoquinolines by lipase-catalysed resolution and their diastereoselective functionalisation

  摘要：

  Kinetic resolution of racemic isoquinoline alcohols and acetates has been successfully accomplished using lipases as chiral catalysts, The diastereoselective functionalisation of the isoquinoline moiety through the addition of C-nucleophiles to O-protected alcohol 9a in the presence of phenyl chloroformate has been carried out and dihydroquinolyl alcohol derivatives with high diastereomeric excess have been prepared. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(01)00178-1
• 作为产物：
  描述：

  异喹啉-3-甲醛 在 氢氧化钾 、 聚合甲醛 、 水 作用下， 生成 3-甲醇异喹啉
  参考文献：
  名称：

  Brown et al., Journal of the Chemical Society, 1951, p. 1145,1147

  摘要：

  DOI：

文献信息

• [EN] NEW THIENOPYRIMIDINE DERIVATIVES, A PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM<br/>[FR] NOUVEAUX DÉRIVÉS DE THIÉNOPYRIMIDINE, PROCÉDÉ POUR LEUR PRÉPARATION ET COMPOSITIONS PHARMACEUTIQUES LES CONTENANT
  申请人：SERVIER LAB

  公开号：WO2015097123A1

  公开（公告）日：2015-07-02

  Compounds of formula (I): wherein R1, R2, R3, R4, R5, R6, R7, R12, X, A and n are as defined in the description.

  式（I）的化合物：其中R1、R2、R3、R4、R5、R6、R7、R12、X、A和n的定义如描述中所述。
• [EN] PROSTAGLANDIN E2 RECEPTOR 4 ANTAGONISTS AND USES THEREOF<br/>[FR] ANTAGONISTES DU RÉCEPTEUR 4 DE LA PROSTAGLANDINE E2 ET LEURS UTILISATIONS
  申请人：TEON THERAPEUTICS INC

  公开号：WO2020251957A1

  公开（公告）日：2020-12-17

  Disclosed herein are compounds, compositions, and methods for modulating the prostaglandin E2 receptor 4 (EP4) with the compounds and compositions disclosed herein. Also described are methods of treating diseases or disorders that are mediated by the action of prostaglandin E2 (PGE2) at the prostaglandin E2 receptor 4 (EP4), such as cancer, with EP4 antagonists.

  本文披露了一种用于调节前列腺素E2受体4（EP4）的化合物、组合物和方法，其中所披露的化合物和组合物。还描述了一种使用EP4拮抗剂治疗由前列腺素E2（PGE2）在前列腺素E2受体4（EP4）介导的疾病或紊乱的方法，如癌症。
• Adenosine receptor ligands and their use in the treatment of disease
  申请人：——

  公开号：US20010027196A1

  公开（公告）日：2001-10-04

  The invention relates to cyclic heteroaromatic compounds, containing at least one nitrogen atom, and to their use in the manufacture of medicaments for the treatment of diseases, related to adenosine receptor modulators, such as Alzheimer's disease, Parkinson's disease, neuroprotection, schizophrenia, anxiety, pain, respiration deficits, depression, asthma, allergic responses, hypoxia, ischaemia, seizure, substance abuse, sedation and they may be active as muscle relaxants, antipsychotics, anti epileptics, anticonvulsants and cardiaprotective agents.

  这项发明涉及含有至少一个氮原子的环状杂芳化合物，以及它们在制造用于治疗与腺苷受体调节剂相关的疾病的药物中的应用，如阿尔茨海默病、帕金森病、神经保护、精神分裂症、焦虑、疼痛、呼吸功能障碍、抑郁症、哮喘、过敏反应、缺氧、缺血、癫痫、物质滥用、镇静，它们可能作为肌肉松弛剂、抗精神病药、抗癫痫药、抗惊厥药和心脏保护剂而具有活性。
• Biocatalytic reduction of α,β-unsaturated carboxylic acids to allylic alcohols
  作者：Godwin A. Aleku、George W. Roberts、David Leys

  DOI：10.1039/d0gc00867b

  日期：——

  enable reduction of α,β-unsaturated carboxylic acids to allylic alcohols and their saturated analogues. These compounds are prevalent scaffolds in many industrial chemicals and pharmaceuticals. A substrate profiling study of a carboxylic acid reductase (CAR) investigating unexplored substrate space, such as benzo-fused (hetero)aromatic carboxylic acids and α,β-unsaturated carboxylic acids, revealed broad

  我们已经开发了强大的体内和体外生物催化系统，能够将α，β-不饱和羧酸还原为烯丙基醇及其饱和类似物。这些化合物是许多工业化学品和制药中的普遍支架。对羧酸还原酶（CAR）的底物谱研究研究未开发的底物空间，例如苯并稠合的（杂）芳族羧酸和α，β-不饱和羧酸，揭示了广泛的底物耐受性，并提供了有关这些底物的反应模式的信息基材。大肠杆菌表达异源CAR的细胞被用作多步氢化催化剂，以将多种α，β-不饱和羧酸转化为相应的饱和伯醇，转化率高达99％以上。大肠杆菌内源性乙醇脱氢酶（ADH）的广泛底物范围以及大肠杆菌细胞出乎意料的C C键还原活性支持了这一点。另外，重组的大肠杆菌细胞将各种苯并稠合的（杂）芳族羧酸转化为相应的伯醇。另一种单罐体外由CAR和葡萄糖脱氢酶（GDH）组成的两酶系统显示了GDH对各种不饱和醛的混杂羰基还原酶活性。因此，将CAR与GDH驱动的NADP（H）回收系统耦合，可从母体羧酸盐中获得多种
• Heterocyclic thiazole derivatives and pharmaceutical compositions
  申请人：Imperial Chemical Industries PLC

  公开号：US05089495A1

  公开（公告）日：1992-02-18

  The invention concerns a thiazole of the formula I, ##STR1## wherein Q.sup.1 is an optionally substituted 6-membered monocyclic or 10-membered bicyclic heterocyclic moiety containing one or two nitrogen atoms; X is oxy, thio, sulphinyl, sulphonyl or imino; Ar is phenylene which may optionally bear one or two substituents, or Ar is an optionally substituted 6-membered heterocyclene moiety continuing up to three nitrogen atoms; R.sup.1 is hydrogen, (1-6C)alkyl, (2-6C)alkenyl, (2-6C)alkynyl or substituted (1-4C)alkyl; R.sup.2 is hydrogen, (1-6C)alkyl, (3-6C)alkenyl, (3-6C)alkynyl or substituted (1-4C)alkyl or R.sup.2 is optionally substituted benzoyl; and Q.sup.2 is optionally substituted thiazolyl; or a pharmaceutically-acceptable salt thereof. The invention also concerns processes for the manufacture of a thiazole of the formula I and pharmaceutical compositions containing said thiazole.

  这项发明涉及一种公式I的噻唑化合物，其中Q.sup.1是一个可选择取代的含有一个或两个氮原子的6元单环或10元双环杂环基团；X是氧、硫、亚硫基、磺酰基或亚胺基；Ar是苯基，可以选择携带一个或两个取代基，或者Ar是一个可选择取代的含有最多三个氮原子的6元杂环基团；R.sup.1是氢、(1-6C)烷基、(2-6C)烯基、(2-6C)炔基或取代的(1-4C)烷基；R.sup.2是氢、(1-6C)烷基、(3-6C)烯基、(3-6C)炔基或取代的(1-4C)烷基，或者R.sup.2是可选择取代的苯甲酰基；Q.sup.2是可选择取代的噻唑基；或其药学上可接受的盐。该发明还涉及一种制备公式I的噻唑化合物的方法和含有该噻唑化合物的药物组合物。