8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine

• ChemBase编号: 159994
• 分子式: C12H9NO
• 平均质量: 183.20596
• 单一同位素质量: 183.06841391
• SMILES: c12c3c(oc1cccc2)ccc(c3)N
• Canonical SMILES: Nc1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C12H9NO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H,13H2
• InChIKey: FFYZMBQLAYDJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine
• IUPAC传统名: 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-amine
• 别名: 2-Dibenzofuranamine; NSC 402280; 2-Aminodiphenylene Oxide; 2-Aminodibenzofuran

登记号

• CAS号: 3693-22-9
• PubChem SID: 162254129
• PubChem CID: 19405

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3195298
• LogD (pH = 7.4): 2.322286
• Log P: 2.3223212
• 摩尔折射率: 55.9272 cm^3
• 极化性: 23.505642 Å^3
• 极化表面积: 39.16 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A604400

2-Aminodibenzofuran is a polycyclic aromatic hydrocarbon (PAH) used in the preparation of mono and bisazo dyes. 2-Aminodibenzofuran is a carcinogen.

参考文献

• Alberti, G. et al.: Annal. Chim., 71, 469 (1981)
• Clayson, D. et al. Br. J. Cancer, 21, 755 (1981)