N-(2-methyl-1-phenylpropan-2-yl)hydroxylamine hydrochloride

• ChemBase编号: 171053
• 分子式: C10H16ClNO
• 平均质量: 201.69314
• 单一同位素质量: 201.09204182
• SMILES: c1cccc(c1)CC(NO)(C)C.Cl
• Canonical SMILES: ONC(Cc1ccccc1)(C)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-10(2,11-12)8-9-6-4-3-5-7-9;/h3-7,11-12H,8H2,1-2H3;1H
• InChIKey: FLYKGISVDSKDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methyl-1-phenylpropan-2-yl)hydroxylamine hydrochloride
• IUPAC传统名: N-(2-methyl-1-phenylpropan-2-yl)hydroxylamine hydrochloride
• 别名: N-Hydroxy-α,α-dimethylbenzeneethanamine Hydrochloride; 2-Hydroxylamino-2-methyl-1-phenylpropane Hydrochloride; N-Hydroxy Phentermine Hydrochloride

登记号

• CAS号: 51835-51-9
• PubChem SID: 164226963
• PubChem CID: 12460151

理论计算性质

• Acid pKa: 15.312274
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.095615
• LogD (pH = 7.4): 2.192086
• Log P: 2.1934657
• 摩尔折射率: 60.6008 cm^3
• 极化性: 19.778006 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H948990

A metabolite of Phentermine (P318830).

参考文献

• Sum, C.Y., et al.: Drug Metab. Dispos., 4, 436 (1976)
• Mori, M., et al.: Xenobiotica, 19, 287 (1976)