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

• ChemBase ID: 242958
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(n(ccn1)CC)/C=C/C(=O)O
• Canonical SMILES: CCn1ccnc1/C=C/C(=O)O
• InChI: InChI=1S/C8H10N2O2/c1-2-10-6-5-9-7(10)3-4-8(11)12/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: DOQUAICTHKEIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19622021
• PubChem SID: 164298868
• PubChem CID: 63975619

CALCULATED PROPERTIES

• Acid pKa: 4.1829977
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45330393
• LogD (pH = 7.4): -1.436675
• Log P: -0.40231612
• Molar Refractivity: 45.0621 cm^3
• Polarizability: 16.644663 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.613

Product Information

• Purity: 95%