1-N,4-N-bis(2H3)methylbenzene-1,4-diamine

• ChemBase编号: 159618
• 分子式: C8H12N2
• 平均质量: 136.19428
• 单一同位素质量: 136.10004839
• SMILES: c1c(ccc(c1)NC)NC
• Canonical SMILES: CNc1ccc(cc1)NC
• InChI: InChI=1S/C8H12N2/c1-9-7-3-5-8(10-2)6-4-7/h3-6,9-10H,1-2H3
• InChIKey: PVRZMTHMPKVOBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-N,4-N-bis(^2H₃)methylbenzene-1,4-diamine
• IUPAC传统名: 1-N,4-N-bis(^2H₃)methylbenzene-1,4-diamine
• 别名: N1,N4-(Dimethyl-d6)-1,4-benzenediamine; Antioxidant 3100-d6; N,N'-(Dimethyl-d6)-1,4-phenylenediamine; N,N'-(Dimethyl-d6)-p-phenylenediamine; N,N'-(Dimethyl-d6)benzene-1,4-diamine; Alarmine-d6

登记号

• PubChem SID: 162253753
• PubChem CID: 71313061

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.33431894
• LogD (pH = 7.4): 0.8328581
• Log P: 0.9188021
• 摩尔折射率: 46.4456 cm^3
• 极化性: 16.305655 Å^3
• 极化表面积: 24.06 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A511382

Labelled Alarmine (A511380). A degradation product of mutagenic Acid Orange 52 by plasid DNA damage.

参考文献

• Bjelland, S., et al.: Mutat. Res., 531, 37 (2003)
• Buzzeo, M., et al.: Chem. Phys. Chem., 5, 1106 (2003)
• Moriwaki, H., et al.: Toxicol. In Vitro, 22, 36 (2003)