methyl 1-methyl-1H-imidazole-2-carboxylate

• ChemBase ID: 271575
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(n(ccn1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nccn1C
• InChI: InChI=1S/C6H8N2O2/c1-8-4-3-7-5(8)6(9)10-2/h3-4H,1-2H3
• InChIKey: HEHAQSPPEDVSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02179562
• PubChem SID: 164327485
• PubChem CID: 12325299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25738978
• LogD (pH = 7.4): 0.2594474
• Log P: 0.2594737
• Molar Refractivity: 35.412 cm^3
• Polarizability: 13.397448 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.339

Product Information

• Purity: 95%