methyl (2E)-3-(1H-imidazol-5-yl)prop-2-enoate

• ChemBase ID: 174560
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1([nH]cnc1)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1cnc[nH]1
• InChI: InChI=1S/C7H8N2O2/c1-11-7(10)3-2-6-4-8-5-9-6/h2-5H,1H3,(H,8,9)/b3-2+
• InChIKey: ZXKOENSQFURTSZ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(1H-imidazol-5-yl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(3H-imidazol-4-yl)prop-2-enoate
• Synonyms: 3-(1H-Imidazol-4-yl)-2-propenoic Acid Methyl Ester; Imidazole-4(or 5)-acrylic Acid Methyl Ester; Methyl 3-(1H-Imidazol-4-yl)acrylate; Methyl Urocanate

Database IDs

• CAS Number: 52363-40-3
• PubChem SID: 164230470
• PubChem CID: 5371085

CALCULATED PROPERTIES

• Acid pKa: 12.391163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2040792
• LogD (pH = 7.4): 0.25998572
• Log P: 0.31684476
• Molar Refractivity: 40.6613 cm^3
• Polarizability: 15.13344 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 91-92°C

Safety Information

• Storage Condition: -20°C Freezer