2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

• ChemBase编号: 156832
• 分子式: C21H13N
• 平均质量: 279.33462
• 单一同位素质量: 279.10479942
• SMILES: c1ccc2c(c1)ccc1c2cc2ccc3ccccc3c2n1
• Canonical SMILES: c1ccc2c(c1)c1cc3ccc4c(c3nc1cc2)cccc4
• InChI: InChI=1S/C21H13N/c1-3-7-17-14(5-1)11-12-20-19(17)13-16-10-9-15-6-2-4-8-18(15)21(16)22-20/h1-13H
• InChIKey: JNCSIWAONQTVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-azapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
• IUPAC传统名: dibenz(A,H)acridine
• 别名: 二苯并[a,h]吖啶; 1,2,5,6-Dibenzacridine; 1,2:5,6-Dibenzacridine; 7-Azadibenz[a,h]anthracene; Dibenz[a,d]acridine; Dibenz[a,h]acridine; Dibenz[a,h]acridine

登记号

• CAS号: 226-36-8
• MDL号: MFCD00215935
• Beilstein号: 209261
• PubChem SID: 162250969
• PubChem CID: 9183

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.3143454
• LogD (pH = 7.4): 5.482528
• Log P: 5.485181
• 摩尔折射率: 88.9579 cm^3
• 极化性: 40.16444 Å^3
• 极化表面积: 12.89 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
• 外观: Yellow Solid
• 熔点: 223-224°C

安全信息

• 保存条件: Refrigerator
• 保存温度: 2-8°C

产品相关信息

• 级别: BCR® certified Reference Material
• Empirical Formula (Hill Notation): C21H13N

详细说明

Sigma Aldrich - BCR153R

法律信息
BCR 注册商标 European Commission

Toronto Research Chemicals - D416900

A urinary metabolite from inhalation and dermal exposure to polycyclic aromatics hydrocarbons in hot mix asphalt paving workers. A heterocyclic aromatic compound with potent mutagenic and carcinogenic properties.One of the azaarenes found in grilled meat.

参考文献

• Smith, C.J., et al.: Food Chem. Toxicol., 38, 637 (2000)
• Koehler, D.A., et al.:; J. Ind. Ecol., 9, 143 (2000)
• Arnot, J.A., et al.: Environ. Toxicol. Chem., 27, 341 (2000)