3-[(4-chlorophenyl)methyl]azetidine

• ChemBase编号: 164110
• 分子式: C10H12ClN
• 平均质量: 181.66198
• 单一同位素质量: 181.06582707
• SMILES: C1(CNC1)Cc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CC1CNC1
• InChI: InChI=1S/C10H12ClN/c11-10-3-1-8(2-4-10)5-9-6-12-7-9/h1-4,9,12H,5-7H2
• InChIKey: UTOUVXKYESEICL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-chlorophenyl)methyl]azetidine
• IUPAC传统名: 3-[(4-chlorophenyl)methyl]azetidine
• 别名: 3-[(4-Chlorophenyl)methyl]azetidine; 3-(4-Chlorobenzyl)azetidine

登记号

• CAS号: 606129-49-1
• MDL号: MFCD09053247
• PubChem SID: 162258245
• PubChem CID: 16780740

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.874574
• LogD (pH = 7.4): -0.42587993
• Log P: 2.3572972
• 摩尔折射率: 51.507 cm^3
• 极化性: 20.272673 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.467

产品相关信息

• 纯度: 95%

详细说明

Toronto Research Chemicals - C364710

An azetidine (A813000) derivative used in the preparation CCR-3 receptor antagonist and adenosine nucleoside analogs for use as A2a receptor agonist.

参考文献

• Palle,V. et al.: Bioorg. Med. Chem. Lett., 12, 2935 (2002)
• Elzein, E .et al.: J. Med. Chem., 47, 4766( 2004);