methyl 4-[methyl(nitroso)amino]-4-(pyridin-3-yl)butanoate

• ChemBase编号: 174054
• 分子式: C11H15N3O3
• 平均质量: 237.2551
• 单一同位素质量: 237.11134136
• SMILES: c1ccncc1C(CCC(=O)OC)N(C)N=O
• Canonical SMILES: O=NN(C(c1cccnc1)CCC(=O)OC)C
• InChI: InChI=1S/C11H15N3O3/c1-14(13-16)10(5-6-11(15)17-2)9-4-3-7-12-8-9/h3-4,7-8,10H,5-6H2,1-2H3
• InChIKey: VDXNGCZIFPGSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[methyl(nitroso)amino]-4-(pyridin-3-yl)butanoate
• IUPAC传统名: methyl 4-[methyl(nitroso)amino]-4-(pyridin-3-yl)butanoate
• 别名: γ-(Methylnitrosoamino)-3-pyridinebutanoic Acid Methyl Ester; 4-(Methylnitrosamino)-4-(3-pyridyl)butyric Acid Methyl Ester

登记号

• PubChem SID: 164229964
• PubChem CID: 71750498

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68731433
• LogD (pH = 7.4): 0.7537978
• Log P: 0.7547329
• 摩尔折射率: 62.4845 cm^3
• 极化性: 23.757591 Å^3
• 极化表面积: 71.86 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: Dimethylformamide; DMSO; Methanol; Water
• 外观: White Solid

详细说明

Toronto Research Chemicals - M325765

Intermediate in the production of carcinogenic compounds found in tobacco smoke