1-(dimethylamino)-4,4-dimethylpentan-3-one hydrochloride

• ChemBase编号: 275267
• 分子式: C9H20ClNO
• 平均质量: 193.7142
• 单一同位素质量: 193.12334195
• SMILES: C(=O)(CCN(C)C)C(C)(C)C.Cl
• Canonical SMILES: CN(CCC(=O)C(C)(C)C)C.Cl
• InChI: InChI=1S/C9H19NO.ClH/c1-9(2,3)8(11)6-7-10(4)5;/h6-7H2,1-5H3;1H
• InChIKey: NHRXYRRVZFAGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-4,4-dimethylpentan-3-one hydrochloride
• IUPAC传统名: 1-(dimethylamino)-4,4-dimethylpentan-3-one hydrochloride
• 别名: 1-(dimethylamino)-4,4-dimethylpentan-3-one hydrochloride

登记号

• MDL号: MFCD00034852
• PubChem SID: 164331177
• PubChem CID: 3041050

理论计算性质

• Acid pKa: 18.102571
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8718425
• LogD (pH = 7.4): 0.8724505
• Log P: 2.0343275
• 摩尔折射率: 48.0256 cm^3
• 极化性: 18.9108 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 177 - 179°C
• 疏水性(logP): 1.668

产品相关信息

• 纯度: 95%