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

• ChemBase ID: 292497
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: COC(=O)c1nc2ccccc2n1C
• Canonical SMILES: COC(=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H10N2O2/c1-12-8-6-4-3-5-7(8)11-9(12)10(13)14-2/h3-6H,1-2H3
• InChIKey: YLGMNPUAHUGTKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2849-92-5
• PubChem SID: 180678028
• PubChem CID: 2802598

CALCULATED PROPERTIES

• Molar Refractivity: 51.3677 cm^3
• Polarizability: 20.840448 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.664036
• LogD (pH = 7.4): 1.6641998
• Log P: 1.664202

PROPERTIES

Product Information

• Purity: 95+%