(2E)-3-[4-(1H-imidazol-1-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 244720
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: n1(cncc1)c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C12H10N2O2/c15-12(16)6-3-10-1-4-11(5-2-10)14-8-7-13-9-14/h1-9H,(H,15,16)/b6-3+
• InChIKey: VTPHRTMDCPLTTK-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(1H-imidazol-1-yl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(imidazol-1-yl)phenyl]prop-2-enoic acid
• Synonyms: (2E)-3-[4-(1H-imidazol-1-yl)phenyl]acrylic acid

Database IDs

• MDL Number: MFCD06205441
• PubChem SID: 164300630
• PubChem CID: 2474210

CALCULATED PROPERTIES

• Acid pKa: 4.178934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39085636
• LogD (pH = 7.4): -0.58337784
• Log P: 0.4632557
• Molar Refractivity: 71.0083 cm^3
• Polarizability: 23.274347 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 - 302°C
• Hydrophobicity(logP): 1.977

Product Information

• Purity: 95%