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

• ChemBase ID: 286889
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: Cc1ccc([nH]1)C(=O)O
• Canonical SMILES: Cc1ccc([nH]1)C(=O)O
• InChI: InChI=1S/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9)
• InChIKey: UFYABCWJPZTWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-Methyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 3757-53-7
• PubChem SID: 180672420
• PubChem CID: 12909452

CALCULATED PROPERTIES

• Acid pKa: 3.6476347
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0191091
• LogD (pH = 7.4): -2.495542
• Log P: 0.8302753
• Molar Refractivity: 33.1002 cm^3
• Polarizability: 12.168906 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%