(5,6,7,8,10,11-2H6)-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: 166857
• 分子式: C21H13N
• 平均质量: 279.33462
• 单一同位素质量: 279.10479942
• SMILES: c1cccc2c1ccc1c2cc2c(n1)c1c(cc2)cccc1
• 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: (5,6,7,8,10,11-^2H₆)-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: (5,6,7,8,10,11-^2H₆)-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
• 别名: 1,2,5,6-Dibenzacridine-d6; 1,2:5,6-Dibenzacridine-d6; 7-Azadibenz[a,h]anthracene-d6; Dibenz[a,d]acridine-d6; Dibenz[a,h]acridine-d6 (Major)

登记号

• PubChem SID: 162260990
• PubChem CID: 71315906

理论计算性质

• 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: 40.193596 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
• 质子受体: 1
• 质子供体: 0

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Yellow Solid
• 熔点: 222-224°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D416902

Labelled Dibenz[a,h]acridine (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

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)