methyl 1H-imidazole-2-carboxylate

• ChemBase ID: 289164
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: O=C(c1ncc[nH]1)OC
• Canonical SMILES: COC(=O)c1ncc[nH]1
• InChI: InChI=1S/C5H6N2O2/c1-9-5(8)4-6-2-3-7-4/h2-3H,1H3,(H,6,7)
• InChIKey: JTAQRDQNFANUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-imidazole-2-carboxylate
• IUPAC Traditional name: methyl 1H-imidazole-2-carboxylate
• Synonyms: Methyl 1H-imidazole-2-carboxylate

Database IDs

• CAS Number: 17334-09-7
• PubChem SID: 180674695
• PubChem CID: 549395

CALCULATED PROPERTIES

• Acid pKa: 8.699214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.032604553
• LogD (pH = 7.4): 0.015295245
• Log P: 0.035797644
• Molar Refractivity: 30.5153 cm^3
• Polarizability: 11.652384 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%