2-(1-methyl-1H-pyrrol-3-yl)acetic acid

• ChemBase ID: 310514
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: n1(cc(cc1)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1ccn(c1)C
• InChI: InChI=1S/C7H9NO2/c1-8-3-2-6(5-8)4-7(9)10/h2-3,5H,4H2,1H3,(H,9,10)
• InChIKey: RDYCFHGCGWNFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-3-yl)acetic acid
• IUPAC Traditional name: (1-methylpyrrol-3-yl)acetic acid
• Synonyms: (1-methyl-1H-pyrrol-3-yl)acetic acid

Database IDs

• CAS Number: 915919-88-9
• MDL Number: MFCD08060084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.014413224
• LogD (pH = 7.4): -1.7913076
• Log P: 0.9145543
• Molar Refractivity: 37.0211 cm^3
• Polarizability: 14.011518 Å^3
• Polar Surface Area: 42.23 Å^2