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

• ChemBase ID: 124220
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C8H6N2O3/c11-7(12)4-1-2-5-6(3-4)10-8(13)9-5/h1-3H,(H,11,12)(H2,9,10,13)
• InChIKey: YIGYJEWJHOCKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylic acid; 2-OXO-2,3-DIHYDRO-1H-BENZOIMIDAZOLE-5-CARBOXYLIC ACID; 2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid

Database IDs

• CAS Number: 23814-14-4
• MDL Number: MFCD01233165
• PubChem SID: 162218573
• PubChem CID: 780757

CALCULATED PROPERTIES

• Acid pKa: 3.997925
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7084818
• LogD (pH = 7.4): -2.3572683
• Log P: 0.8029922
• Molar Refractivity: 47.251 cm^3
• Polarizability: 16.192486 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 373 - 375°C
• Hydrophobicity(logP): 1.231

Product Information

• Purity: 95%; 95+%; 98%