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

• ChemBase ID: 43433
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)OC)c2
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C9H8N2O3/c1-14-8(12)5-2-3-6-7(4-5)11-9(13)10-6/h2-4H,1H3,(H2,10,11,13)
• InChIKey: KZBROPAHLBJQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxylate
• Synonyms: Methyl 2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylate; methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate; Methyl 2-oxo-2,3-dihydro-1H-1,3-benzimidazole-5-carboxylate

Database IDs

• CAS Number: 106429-57-6
• MDL Number: MFCD08457979
• PubChem SID: 162048196
• PubChem CID: 10352553

CALCULATED PROPERTIES

• Acid pKa: 12.453598
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1488862
• LogD (pH = 7.4): 1.1488826
• Log P: 1.1488863
• Molar Refractivity: 52.0201 cm^3
• Polarizability: 18.250422 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 303 - 305°C; 312 - 313 °C; 312-313°C
• Hydrophobicity(logP): 1.731

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%; 95+%