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

• ChemBase ID: 114782
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: c1(C(=O)O)c(cc[nH]1)C
• Canonical SMILES: OC(=O)c1[nH]ccc1C
• InChI: InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)
• InChIKey: YIVHOQIKHMTVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 90724-57-5
• MDL Number: MFCD07440095
• PubChem SID: 162101098
• PubChem CID: 7140352

CALCULATED PROPERTIES

• Acid pKa: 3.462386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8836704
• LogD (pH = 7.4): -2.242146
• Log P: 1.1441354
• Molar Refractivity: 32.9917 cm^3
• Polarizability: 12.169321 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.775

Product Information

• Purity: 95+%