methyl 6-chloro-1H-1,3-benzodiazole-2-carboxylate

• ChemBase ID: 810776
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: c12[nH]c(nc1ccc(c2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-14-9(13)8-11-6-3-2-5(10)4-7(6)12-8/h2-4H,1H3,(H,11,12)
• InChIKey: ZABAOZMNFJQFJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-1H-1,3-benzodiazole-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-3H-1,3-benzodiazole-2-carboxylate
• Synonyms: 6-CHLORO-1H-BENZOIMIDAZOLE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 113115-62-1

CALCULATED PROPERTIES

• Acid pKa: 7.343035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.038943
• LogD (pH = 7.4): 1.7709147
• Log P: 2.0445704
• Molar Refractivity: 51.2758 cm^3
• Polarizability: 20.966726 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%