3-(1H-pyrrol-3-yl)prop-2-enoic acid

• ChemBase ID: 285572
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1(/C=C/C(=O)O)c[nH]cc1
• Canonical SMILES: OC(=O)/C=C/c1c[nH]cc1
• InChI: InChI=1S/C7H7NO2/c9-7(10)2-1-6-3-4-8-5-6/h1-5,8H,(H,9,10)
• InChIKey: GDACOBAFWPGBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12923678
• PubChem SID: 180671103
• PubChem CID: 5372325

CALCULATED PROPERTIES

• Acid pKa: 4.7262
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.37536085
• LogD (pH = 7.4): -1.4020644
• Log P: 1.2159704
• Molar Refractivity: 37.8187 cm^3
• Polarizability: 13.914461 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.845

Product Information

• Purity: 95%