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

• ChemBase ID: 71825
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: [nH]1c(c(cc1)C(=O)O)C
• Canonical SMILES: Cc1c(cc[nH]1)C(=O)O
• InChI: InChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2-3,7H,1H3,(H,8,9)
• InChIKey: YBJBJOLFTYIFKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-1H-pyrrole-3-carboxylic acid
• Synonyms: 2-Methyl-1H-pyrrole-3-carboxylic acid

Database IDs

• CAS Number: 37102-48-0
• MDL Number: MFCD01625949
• PubChem SID: 162103752
• PubChem CID: 255666

CALCULATED PROPERTIES

• Acid pKa: 3.3933272
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1836793
• LogD (pH = 7.4): -2.4943185
• Log P: 0.91027415
• Molar Refractivity: 33.2227 cm^3
• Polarizability: 12.169493 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.946

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%