methyl 1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

• ChemBase ID: 45156
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)OC)cc2)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(=O)n2C
• InChI: InChI=1S/C10H10N2O3/c1-12-8-4-3-6(9(13)15-2)5-7(8)11-10(12)14/h3-5H,1-2H3,(H,11,14)
• InChIKey: NOCITULOFUAWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 1-methyl-2-oxo-3H-1,3-benzodiazole-5-carboxylate
• Synonyms: Methyl 1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazole-5-carboxylate

Database IDs

• MDL Number: MFCD12922711
• PubChem SID: 162049919
• PubChem CID: 22980899

CALCULATED PROPERTIES

• Acid pKa: 12.743886
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1938857
• LogD (pH = 7.4): 1.1938839
• Log P: 1.1938857
• Molar Refractivity: 55.136 cm^3
• Polarizability: 20.07574 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255 °C; 253-255°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%