5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 13074
• 分子式: C9H11NO3
• 平均质量: 181.18854
• 单一同位素质量: 181.07389322
• SMILES: [nH]1c(c(c(c1C(=O)C)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C9H11NO3/c1-4-7(9(12)13)5(2)10-8(4)6(3)11/h10H,1-3H3,(H,12,13)
• InChIKey: ZGJJSECHXQTROG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• 别名: 5-Acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid; 5-Acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

登记号

• CAS号: 17106-15-9
• MDL号: MFCD00982313
• PubChem SID: 160976381
• PubChem CID: 741386

理论计算性质

• Acid pKa: 3.156989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4162455
• LogD (pH = 7.4): -2.5513613
• Log P: 0.9013442
• 摩尔折射率: 48.5442 cm^3
• 极化性: 17.693207 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C9H11NO3

详细说明

Sigma Aldrich - CBR00512

Other Notes
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