methyl 4-methyl-1H-imidazole-5-carboxylate

• ChemBase ID: 71629
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(c(nc[nH]1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C6H8N2O2/c1-4-5(6(9)10-2)8-3-7-4/h3H,1-2H3,(H,7,8)
• InChIKey: IDGRFJQRPSMHHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-1H-imidazole-5-carboxylate; methyl 5-methyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 5-methyl-3H-imidazole-4-carboxylate; methyl 5-methyl-1H-imidazole-4-carboxylate
• Synonyms: Methyl 4-methyl-1H-imidazole-5-carboxylate; methyl 5-methyl-1H-imidazole-4-carboxylate

Database IDs

• CAS Number: 78892-68-9
• MDL Number: MFCD06203737
• PubChem SID: 162104006
• PubChem CID: 587740

CALCULATED PROPERTIES

• Acid pKa: 9.854548
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16700414
• LogD (pH = 7.4): 0.24190916
• Log P: 0.2436644
• Molar Refractivity: 35.8158 cm^3
• Polarizability: 13.39871 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT