3-(1H-pyrrol-2-yl)propanoic acid

• ChemBase ID: 294347
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: O=C(O)CCc1ccc[nH]1
• Canonical SMILES: OC(=O)CCc1ccc[nH]1
• InChI: InChI=1S/C7H9NO2/c9-7(10)4-3-6-2-1-5-8-6/h1-2,5,8H,3-4H2,(H,9,10)
• InChIKey: XDNDSAQVXNZKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1H-pyrrol-2-yl)propanoic acid
• Synonyms: 3-(1H-Pyrrol-2-yl)propanoic acid

Database IDs

• CAS Number: 408309-29-5
• PubChem SID: 180679878
• PubChem CID: 11286501

CALCULATED PROPERTIES

• Acid pKa: 4.749386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.07865944
• LogD (pH = 7.4): -1.69813
• Log P: 0.89954054
• Molar Refractivity: 36.7569 cm^3
• Polarizability: 14.091103 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%