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

• ChemBase ID: 67940
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: n1(cc(cc1)C(=O)O)C
• Canonical SMILES: Cn1ccc(c1)C(=O)O
• InChI: InChI=1S/C6H7NO2/c1-7-3-2-5(4-7)6(8)9/h2-4H,1H3,(H,8,9)
• InChIKey: OONDRKVHFCQDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36929-61-0
• MDL Number: MFCD11111733
• PubChem SID: 162033674
• PubChem CID: 10154054

CALCULATED PROPERTIES

• Acid pKa: 3.5699227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.98997104
• LogD (pH = 7.4): -2.4189115
• Log P: 0.9343889
• Molar Refractivity: 32.9697 cm^3
• Polarizability: 12.165602 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.126

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%