4-methyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 144418
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: Cc1cc([nH]c1)C(=O)O
• Canonical SMILES: Cc1cc([nH]c1)C(=O)O
• InChI: InChI=1S/C6H7NO2/c1-4-2-5(6(8)9)7-3-4/h2-3,7H,1H3,(H,8,9)
• InChIKey: YXYAHRAFINYJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-methyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-Methylpyrrole-2-carboxylic acid; 4-Methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 18711-59-6
• MDL Number: MFCD03839931
• PubChem SID: 162238633
• PubChem CID: 14643173

CALCULATED PROPERTIES

• Acid pKa: 3.613627
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7380754
• LogD (pH = 7.4): -2.1941004
• Log P: 1.1441354
• Molar Refractivity: 32.9917 cm^3
• Polarizability: 12.168895 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-205 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H7NO2

DETAILS

Sigma Aldrich - 729736

Packaging
1 g in glass bottle