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

• ChemBase ID: 279185
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(nc([nH]c1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c[nH]c(n1)C
• InChI: InChI=1S/C6H8N2O2/c1-4-7-3-5(8-4)6(9)10-2/h3H,1-2H3,(H,7,8)
• InChIKey: WPPRAPIAKXDXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06203995
• PubChem SID: 164335095
• PubChem CID: 13432302

CALCULATED PROPERTIES

• Acid pKa: 10.231311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09878608
• LogD (pH = 7.4): 0.16561577
• Log P: 0.16716781
• Molar Refractivity: 35.1068 cm^3
• Polarizability: 13.398155 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): -0.0020

Product Information

• Purity: 95%