2-(1H-pyrrol-1-yl)butanoic acid

• ChemBase ID: 308223
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: n1(C(C(=O)O)CC)cccc1
• Canonical SMILES: CCC(n1cccc1)C(=O)O
• InChI: InChI=1S/C8H11NO2/c1-2-7(8(10)11)9-5-3-4-6-9/h3-7H,2H2,1H3,(H,10,11)
• InChIKey: BAAAPDYRIGZLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrrol-1-yl)butanoic acid
• IUPAC Traditional name: 2-(pyrrol-1-yl)butanoic acid
• Synonyms: 2-(1H-pyrrol-1-yl)butanoic acid

Database IDs

• CAS Number: 63794-75-2
• MDL Number: MFCD09971286

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80458
• LogD (pH = 7.4): -0.9641404
• Log P: 1.8460759
• Molar Refractivity: 40.816 cm^3
• Polarizability: 15.923664 Å^3
• Polar Surface Area: 42.23 Å^2