methyl 2-chloro-4-methyl-1H-imidazole-5-carboxylate

• ChemBase ID: 798244
• Molecular Formular: C6H7ClN2O2
• Molecular Mass: 174.58498
• Monoisotopic Mass: 174.01960515
• SMILES: [nH]1c(nc(c1C(=O)OC)C)Cl
• Canonical SMILES: Cc1nc([nH]c1C(=O)OC)Cl
• InChI: InChI=1S/C6H7ClN2O2/c1-3-4(5(10)11-2)9-6(7)8-3/h1-2H3,(H,8,9)
• InChIKey: QRKNHUYLADEXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-methyl-1H-imidazole-5-carboxylate
• IUPAC Traditional name: methyl 2-chloro-5-methyl-3H-imidazole-4-carboxylate
• Synonyms: Methyl 2-chloro-4-Methyl-1H-iMidazole-5-carboxylate

Database IDs

• CAS Number: 128095-75-0

CALCULATED PROPERTIES

• Acid pKa: 7.2018948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8159959
• LogD (pH = 7.4): 0.48912373
• Log P: 0.8236384
• Molar Refractivity: 40.533 cm^3
• Polarizability: 15.43734 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%