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

• ChemBase ID: 74800
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: O=C(c1cn(cn1)C)OC
• Canonical SMILES: COC(=O)c1ncn(c1)C
• InChI: InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)6(9)10-2/h3-4H,1-2H3
• InChIKey: KZPZTVKOJSKVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-1H-imidazole-4-carboxylate
• IUPAC Traditional name: methyl 1-methylimidazole-4-carboxylate
• Synonyms: 4-(Methoxycarbonyl)-1-methyl-1H-imidazole; Methyl 1-methyl-1H-imidazole-4-carboxylate; 1-Methyl-1H-imidazole-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 17289-19-9
• MDL Number: MFCD02179561
• PubChem SID: 162039718
• PubChem CID: 2773510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25507724
• LogD (pH = 7.4): 0.26761645
• Log P: 0.26777914
• Molar Refractivity: 35.5628 cm^3
• Polarizability: 13.394825 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101.5-103.5°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95+%; 97%; 98%