1-(3,4-dihydroxyphenyl)-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethan-1-one

• ChemBase编号: 175999
• 分子式: C12H17NO3
• 平均质量: 223.26828
• 单一同位素质量: 223.12084341
• SMILES: c1(c(ccc(c1)C(=O)CNC(C)(C)C)O)O
• Canonical SMILES: O=C(c1ccc(c(c1)O)O)CNC(C)(C)C
• InChI: InChI=1S/C12H17NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,13-15H,7H2,1-3H3
• InChIKey: RNGOPMBKNLMANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydroxyphenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethan-1-one
• IUPAC传统名: 1-(3,4-dihydroxyphenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethanone
• 别名: 1-(3,4-Dihydroxyphenyl)-2-[(1,1-dimethylethyl)amino]ethanone-d9; 1-Oxo Colterol-d9

登记号

• PubChem SID: 164231909
• PubChem CID: 71751370

理论计算性质

• Acid pKa: 7.5878487
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.99761397
• LogD (pH = 7.4): 0.5920479
• Log P: 0.76672894
• 摩尔折射率: 62.3625 cm^3
• 极化性: 24.165949 Å^3
• 极化表面积: 69.56 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

• 外观: Purple Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - O849612

Labelled colterol (C215852) derivative.