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

• ChemBase ID: 810748
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c12[nH]c(nc1cc(cc2)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C11H12N2O3/c1-3-16-11(14)10-12-8-5-4-7(15-2)6-9(8)13-10/h4-6H,3H2,1-2H3,(H,12,13)
• InChIKey: CAJQEGGGYFNMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 889957-78-2

CALCULATED PROPERTIES

• Acid pKa: 8.025436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6378677
• LogD (pH = 7.4): 1.5597469
• Log P: 1.6396625
• Molar Refractivity: 57.6828 cm^3
• Polarizability: 23.439434 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%