methyl 2-cyclopropyl-1H-imidazole-4-carboxylate

• ChemBase ID: 237358
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: c1(nc([nH]c1)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1nc([nH]c1)C1CC1
• InChI: InChI=1S/C8H10N2O2/c1-12-8(11)6-4-9-7(10-6)5-2-3-5/h4-5H,2-3H2,1H3,(H,9,10)
• InChIKey: SGLGHHLKCJNINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyclopropyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 2-cyclopropyl-1H-imidazole-4-carboxylate
• Synonyms: methyl 2-cyclopropyl-1H-imidazole-4-carboxylate

Database IDs

• MDL Number: MFCD16699423
• PubChem SID: 164293268
• PubChem CID: 62250625

CALCULATED PROPERTIES

• Acid pKa: 9.92295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9116518
• LogD (pH = 7.4): 0.94524795
• Log P: 0.946964
• Molar Refractivity: 42.506 cm^3
• Polarizability: 16.338648 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.442

Product Information

• Purity: 95%