4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 261082
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(c(c(c([nH]1)C)C(=O)C)CC)C(=O)O
• Canonical SMILES: CCc1c(C(=O)C)c([nH]c1C(=O)O)C
• InChI: InChI=1S/C10H13NO3/c1-4-7-8(6(3)12)5(2)11-9(7)10(13)14/h11H,4H2,1-3H3,(H,13,14)
• InChIKey: GPTFOSGQIYRSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD12912792
• PubChem SID: 164316992
• PubChem CID: 44718489

CALCULATED PROPERTIES

• Acid pKa: 3.4740405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.67070454
• LogD (pH = 7.4): -2.037061
• Log P: 1.3459128
• Molar Refractivity: 53.1452 cm^3
• Polarizability: 19.52056 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.134

Product Information

• Purity: 95%