ethyl 5-methyl-1H-1,3-benzodiazole-2-carboxylate

• ChemBase ID: 810749
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c12[nH]c(nc1cc(cc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C11H12N2O2/c1-3-15-11(14)10-12-8-5-4-7(2)6-9(8)13-10/h4-6H,3H2,1-2H3,(H,12,13)
• InChIKey: DIAODMJRRGTCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 144167-46-4

CALCULATED PROPERTIES

• Acid pKa: 7.9632163
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3088312
• LogD (pH = 7.4): 2.2200956
• Log P: 2.3107553
• Molar Refractivity: 56.2608 cm^3
• Polarizability: 22.684515 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%