4-(methylamino)-4-(pyridin-3-yl)butan-1-ol

• ChemBase编号: 173288
• 分子式: C10H16N2O
• 平均质量: 180.24684
• 单一同位素质量: 180.12626314
• SMILES: c1ccncc1C(CCCO)NC
• Canonical SMILES: OCCCC(c1cccnc1)NC
• InChI: InChI=1S/C10H16N2O/c1-11-10(5-3-7-13)9-4-2-6-12-8-9/h2,4,6,8,10-11,13H,3,5,7H2,1H3
• InChIKey: DAUCYRIVLLXANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methylamino)-4-(pyridin-3-yl)butan-1-ol
• IUPAC传统名: 4-(methylamino)-4-(pyridin-3-yl)butan-1-ol
• 别名: δ-(Methylamino)-3-pyridinebutanol; 4-(N-Methylamino)-4-(3-pyridyl)butane-1-ol

登记号

• CAS号: 59578-64-2
• PubChem SID: 164229198
• PubChem CID: 12259224

理论计算性质

• Acid pKa: 15.97146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.8493364
• LogD (pH = 7.4): -1.517395
• Log P: 0.26090968
• 摩尔折射率: 52.6216 cm^3
• 极化性: 20.779898 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - M286985

A carcinogen intermediate of nitrosamino aldehyde.

参考文献

• Hecht, S.S., et al.: Beitraege zur Tabakforschung, 9, 1 (1977)