4-(2H5)phenylaniline

• ChemBase编号: 159851
• 分子式: C12H11N
• 平均质量: 169.22244
• 单一同位素质量: 169.08914936
• SMILES: c1(ccccc1)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H11N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,13H2
• InChIKey: DMVOXQPQNTYEKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(^2H₅)phenylaniline
• IUPAC传统名: 4-(^2H₅)phenylaniline
• 别名: [1,1'-Biphenyl-d5]-4-amine; 4-Biphenylamine-d5; (1,1'-Biphenyl-d5-4-yl)amine; 4-Aminodiphenyl-d5; 4-Biphenylylamine-d5; 4-Phenylaniline-d5; 4-Phenylbenzenamine-d5; NSC 7660-d5; 4-Aminobiphenyl-2',3',4',5',6'-d5

登记号

• PubChem SID: 162253986
• PubChem CID: 10631073

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7663274
• LogD (pH = 7.4): 2.7912183
• Log P: 2.7915452
• 摩尔折射率: 55.8946 cm^3
• 极化性: 22.619604 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale-Orange Solid
• 熔点: 47-48°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A601780

Induces chromosomal instability in human cancer cells.

参考文献

• Parsons, R., et al.: Cancer Res., 55, 5548 (1995)
• Halmes, N., et al.: Toxicol. Sci., 58, 32 (1995)
• Norppa, H., et al.: Mutat. Res., 600, 37 (1995)