3-methyltetraphene

• ChemBase编号: 173330
• 分子式: C19H14
• 平均质量: 242.31446
• 单一同位素质量: 242.10955045
• SMILES: c12c(ccc3c1ccc(c3)C)cc1c(c2)cccc1
• Canonical SMILES: Cc1ccc2c(c1)ccc1c2cc2ccccc2c1
• InChI: InChI=1S/C19H14/c1-13-6-9-18-16(10-13)7-8-17-11-14-4-2-3-5-15(14)12-19(17)18/h2-12H,1H3
• InChIKey: VYZKVUIQCRWXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyltetraphene
• IUPAC传统名: 3-methylbenz(a)anthracene
• 别名: 3-Monomethylbenz[a]anthracene; NSC 409462; 3-Methylbenz[a]anthracene

登记号

• CAS号: 2498-75-1
• PubChem SID: 164229240
• PubChem CID: 17254

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.4550977
• LogD (pH = 7.4): 5.4550977
• Log P: 5.4550977
• 摩尔折射率: 80.4498 cm^3
• 极化性: 35.215252 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - M288760

3-Methylbenz[a]anthracene is a monomethylated polycyclic aromatic hydrocarbon with carcinogenic activity.

参考文献

• Majumdar, R. et al.: Mutat. Res. Lett., 175, 1 (1986)
• Smith, I.A. et al.: Int. J. Quant. Chem. Quant. Biol. Symp., 5, 311 (1986)
• Wislocki, P.G. et al.: Carcinogenesis, 3, 215 (1986)