5-methyl-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 289646
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: O=C(c1c[nH]c(C)c1)O
• Canonical SMILES: OC(=O)c1c[nH]c(c1)C
• InChI: InChI=1S/C6H7NO2/c1-4-2-5(3-7-4)6(8)9/h2-3,7H,1H3,(H,8,9)
• InChIKey: COMZOQAWNKVQEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 5-Methyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 100047-52-7
• PubChem SID: 180675177
• PubChem CID: 34179172

CALCULATED PROPERTIES

• Acid pKa: 3.5751982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0090008
• LogD (pH = 7.4): -2.4412603
• Log P: 0.91027415
• Molar Refractivity: 33.2227 cm^3
• Polarizability: 12.168681 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%