3-methylchrysene

• ChemBase编号: 157757
• 分子式: C19H14
• 平均质量: 242.31446
• 单一同位素质量: 242.10955045
• SMILES: Cc1ccc2ccc3c4ccccc4ccc3c2c1
• Canonical SMILES: Cc1ccc2c(c1)c1ccc3c(c1cc2)cccc3
• InChI: InChI=1S/C19H14/c1-13-6-7-15-9-10-17-16-5-3-2-4-14(16)8-11-18(17)19(15)12-13/h2-12H,1H3
• InChIKey: JLIHUJWAXSZIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methylchrysene
• IUPAC传统名: 3-methylchrysene
• 别名: 3-甲基屈; 3-Methylchrysene; 3-Methylchrysene; NSC 135887; 3-Methyl Chrysene

登记号

• CAS号: 3351-31-3
• MDL号: MFCD00215917
• Beilstein号: 2557419
• PubChem SID: 162251894; 24892176
• PubChem CID: 18781

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: 35.217094 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

分子性质

安全信息

• 保存温度: 2-8°C

产品相关信息

• 级别: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C19H14

详细说明

Sigma Aldrich - BCR079R

法律信息
BCR 注册商标 European Commission

Toronto Research Chemicals - M265125

3-Methylchrysene is one of the methylated chrysenes (MeChry), as an aryl hydrocarbon receptor (AhR) agonist. Methylated chrysenes (MeChry) are important cigarette smoke constituents and 5-MeChry has been listed as possibly carcinogenic to humans. 3-Methyl

参考文献

• Amin, S., et al.: Cancer Res., 45, 6406 (1985)
• Blaha, L., et al.: Toxicol. Sci., 65, 43 (1985)
• Brack, W., et al.: Environ. Sci. Technol., 37, 3062 (1985)
• Andrysik, Z., et al.: Mutat. Res., 615, 87 (1985)