1-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 51914
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)O)cc2)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)n2C
• InChI: InChI=1S/C9H8N2O3/c1-11-7-3-2-5(8(12)13)4-6(7)10-9(11)14/h2-4H,1H3,(H,10,14)(H,12,13)
• InChIKey: NXLLJAFDWSUDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19950-97-1
• MDL Number: MFCD11131632
• PubChem SID: 162056677
• PubChem CID: 14424857

CALCULATED PROPERTIES

• Acid pKa: 3.986344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.67460537
• LogD (pH = 7.4): -2.3188598
• Log P: 0.84799165
• Molar Refractivity: 50.3669 cm^3
• Polarizability: 18.011494 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 350 °C; >350°C; 391 - 393°C
• Hydrophobicity(logP): 1.597

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%