5-[methyl(nitroso)amino]-1-(pyridin-3-yl)pentan-1-ol

• ChemBase编号: 174061
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: c1ccncc1C(CCCCN(C)N=O)O
• Canonical SMILES: O=NN(CCCCC(c1cccnc1)O)C
• InChI: InChI=1S/C11H17N3O2/c1-14(13-16)8-3-2-6-11(15)10-5-4-7-12-9-10/h4-5,7,9,11,15H,2-3,6,8H2,1H3
• InChIKey: MHWBZHPAMNCSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(nitroso)amino]-1-(pyridin-3-yl)pentan-1-ol
• IUPAC传统名: 5-[methyl(nitroso)amino]-1-(pyridin-3-yl)pentan-1-ol
• 别名: α-[4-(Methylnitrosoamino)butyl]-3-pyridinemethanol; Homo-NNAL; [5-(Methylnitrosamino)-1-(3-pyridyl)-1-pentanol

登记号

• CAS号: 887407-09-2
• PubChem SID: 164229971
• PubChem CID: 4131039

理论计算性质

• Acid pKa: 14.231301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8789534
• LogD (pH = 7.4): 0.93617827
• Log P: 0.93697065
• 摩尔折射率: 62.5797 cm^3
• 极化性: 23.573809 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - M325805

A metabolite of NNAL.