12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

• ChemBase编号: 156302
• 分子式: C20H13N
• 平均质量: 267.32392
• 单一同位素质量: 267.10479942
• SMILES: c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2[nH]1
• Canonical SMILES: c1ccc2c(c1)ccc1c2c2c([nH]1)ccc1c2cccc1
• InChI: InChI=1S/C20H13N/c1-3-7-15-13(5-1)9-11-17-19(15)20-16-8-4-2-6-14(16)10-12-18(20)21-17/h1-12,21H
• InChIKey: STJXCDGCXVZHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-azapentacyclo[11.8.0.0^2,^1^1.0^3,^8.0^1^6,^2^1]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• IUPAC传统名: 7H-dibenzo(C,G)carbazole
• 别名: 3,4,5,6-二苯并咔唑; 7H-二苯并[c,g]咔唑; 3,4,5,6-Dibenzocarbazole; 7H-Dibenzo[c,g]carbazole; 3,4:5,6-Dibenzocarbazole, 7-Aza-7H-dibenzo[c,g]fluorene; NSC 87519; 7H-Dibenzo[c,g]carbazole

登记号

• CAS号: 194-59-2
• MDL号: MFCD00215941
• Beilstein号: 213015
• PubChem SID: 24892202; 162250440
• PubChem CID: 9134

理论计算性质

• Acid pKa: 14.61996
• 质子受体: 0
• 质子供体: 1
• LogD (pH = 5.5): 5.069839
• LogD (pH = 7.4): 5.069839
• Log P: 5.069839
• 摩尔折射率: 86.3726 cm^3
• 极化性: 38.74318 Å^3
• 极化表面积: 15.79 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Benzene; Chloroform; Ethanol; Methanol
• 外观: Yellow Solid
• 熔点: 152-154°C

安全信息

• 保存条件: -20°C Freezer
• 保存温度: 2-8°C

产品相关信息

• 级别: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C20H13N

详细说明

Sigma Aldrich - BCR266

法律信息
BCR 注册商标 European Commission

Toronto Research Chemicals - D416950

A heterocyclic aromatic compound with potent mutagenic and carcinogenic properties.

参考文献

• Dowty, H., et al.: Carcinogenesis, 21, 991 (2000)
• Zacharova, L., et al.: Toxicol. Sci., 73, 108 (2000)
• Buters, J., et al.: Chem. Res. Toxicol., 15, 1127 (2000)