3-(4-bromophenyl)azetidine

• ChemBase编号: 163009
• 分子式: C9H10BrN
• 平均质量: 212.0864
• 单一同位素质量: 210.99966133
• SMILES: C1(CNC1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C1CNC1
• InChI: InChI=1S/C9H10BrN/c10-9-3-1-7(2-4-9)8-5-11-6-8/h1-4,8,11H,5-6H2
• InChIKey: JHJFWWNFVIMSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-bromophenyl)azetidine
• IUPAC传统名: 3-(4-bromophenyl)azetidine
• 别名: 3-(p-Bromophenyl)azetidine; 3-(4-Bromophenyl)azetidine

登记号

• CAS号: 7215-01-2
• PubChem SID: 162257144
• PubChem CID: 23619

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.142186
• LogD (pH = 7.4): -0.44905877
• Log P: 2.0774364
• 摩尔折射率: 49.724 cm^3
• 极化性: 19.296343 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B686425

A 3-phenylazetidine derivative that showed slight sympathomimetic effects in animals during pharmacology studies.

参考文献

• Bianchi, B. et al.: Farmaco Ed. Sci., 21, 131 (1966)