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

• ChemBase ID: 13074
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-Acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid; 5-Acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 3.156989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4162455
• LogD (pH = 7.4): -2.5513613
• Log P: 0.9013442
• Molar Refractivity: 48.5442 cm^3
• Polarizability: 17.693207 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H11NO3

DETAILS

Sigma Aldrich - CBR00512

Other Notes
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Legal Information
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