9-(2H3)methyl(2H11)tetraphene

• ChemBase编号: 173348
• 分子式: C19H14
• 平均质量: 242.31446
• 单一同位素质量: 242.10955045
• SMILES: c12c(ccc3c1cccc3)cc1c(c2)ccc(c1)C
• Canonical SMILES: Cc1ccc2c(c1)cc1c(c2)c2ccccc2cc1
• InChI: InChI=1S/C19H14/c1-13-6-7-15-12-19-16(11-17(15)10-13)9-8-14-4-2-3-5-18(14)19/h2-12H,1H3
• InChIKey: KYJPMPXTXCFCRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(^2H₃)methyl(^2H₁₁)tetraphene
• IUPAC传统名: 9-(^2H₃)methyl(^2H₁₁)tetraphene
• 别名: 9-Monomethylbenz[a]anthracene-d14; NSC 409459-d14; 6-Methyl-1,2-benzanthracene; 9-Methylbenz[a]anthracene-d14

登记号

• PubChem SID: 164229258
• PubChem CID: 71750213

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: 35.35791 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 - M288822

Labelled 9-Methylbenz[a]anthracene. 9-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)