3-(1H-imidazol-4-yl)prop-2-enoic acid

• ChemBase ID: 798486
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: C(=O)(O)C=Cc1nc[nH]c1
• Canonical SMILES: OC(=O)C=Cc1c[nH]cn1
• InChI: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)
• InChIKey: LOIYMIARKYCTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)prop-2-enoic acid
• IUPAC Traditional name: urocanic acid
• Synonyms: 3-(4-imidazolyl)acrylic acid

Database IDs

• CAS Number: 104-98-3

CALCULATED PROPERTIES

• Acid pKa: 4.045644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0492691
• LogD (pH = 7.4): -2.2191617
• Log P: -0.9768109
• Molar Refractivity: 35.5676 cm^3
• Polarizability: 13.067313 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%