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

• ChemBase ID: 798392
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c12[nH]c(nc1ccc(c2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C10H10N2O2/c1-6-3-4-7-8(5-6)12-9(11-7)10(13)14-2/h3-5H,1-2H3,(H,11,12)
• InChIKey: ZJPXKSQYIZRJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methyl-1H-1,3-benzodiazole-2-carboxylate
• IUPAC Traditional name: methyl 5-methyl-3H-1,3-benzodiazole-2-carboxylate
• Synonyms: 6-methyl-1h-benzoimidazole-2-carboxylic acid methyl ester

Database IDs

• CAS Number: 87836-37-1

CALCULATED PROPERTIES

• Acid pKa: 7.922342
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9521356
• LogD (pH = 7.4): 1.8555722
• Log P: 1.9539472
• Molar Refractivity: 51.5122 cm^3
• Polarizability: 20.841984 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%