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

• ChemBase ID: 292498
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: CCOC(=O)c1nc2ccccc2n1C
• Canonical SMILES: CCOC(=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C11H12N2O2/c1-3-15-11(14)10-12-8-6-4-5-7-9(8)13(10)2/h4-7H,3H2,1-2H3
• InChIKey: VXGQXDGWQPYHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methyl-1H-1,3-benzodiazole-2-carboxylate
• IUPAC Traditional name: ethyl 1-methyl-1,3-benzodiazole-2-carboxylate
• Synonyms: Ethyl 1-methyl-1H-benzo[d]imidazole-2-carboxylate

Database IDs

• CAS Number: 35342-97-3
• PubChem SID: 180678029
• PubChem CID: 12447150

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0208452
• LogD (pH = 7.4): 2.0210078
• Log P: 2.02101
• Molar Refractivity: 56.1163 cm^3
• Polarizability: 22.683226 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%