4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine

• ChemBase编号: 162262
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1c(c(cc(c1N)Cc1c(cc(c(c1)C)N)N)C)N
• Canonical SMILES: Nc1cc(N)c(cc1Cc1cc(C)c(cc1N)N)C
• InChI: InChI=1S/C15H20N4/c1-8-3-10(14(18)6-12(8)16)5-11-4-9(2)13(17)7-15(11)19/h3-4,6-7H,5,16-19H2,1-2H3
• InChIKey: HGVQBXSOAUVVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine
• IUPAC传统名: 4-[(2,4-diamino-5-methylphenyl)methyl]-6-methylbenzene-1,3-diamine
• 别名: 4,4'-Methylenebis[6-methyl-1,3-benzenediamine]; 4,4',6,6'-Tetraamino-3,3'-dimethyldiphenylmethane; 5,5'-Methyleneditoluene-2,4-diamine; NSC 37147; NSC 7215; Bis(2,4-diamino-5-methylphenyl)methane

登记号

• CAS号: 97-22-3
• PubChem SID: 162256397
• PubChem CID: 66799

理论计算性质

• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.5334982
• LogD (pH = 7.4): 1.772429
• Log P: 1.7761788
• 摩尔折射率: 84.6792 cm^3
• 极化性: 29.785503 Å^3
• 极化表面积: 104.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: 181-183°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B426145

It is formed by interaction of methanol and the aromatic amine 2,4-diaminotoluene. A new mutagenic compound.

参考文献

• Nishikawa, Y., et al.: J. Biol. Chem., 274, 34803 (1999)
• Lazo, J., et al.: J. Med. Chem., 44, 4042 (1999)
• Vogt, A., et al.: J. Biol. Chem., 276, 20544 (1999)
• Wang, H., et al.: Cancer Lett., 191, 229 (1999)