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

• ChemBase ID: 277321
• Molecular Formular: C10H9BrN2O3
• Molecular Mass: 285.09406
• Monoisotopic Mass: 283.97965416
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)Br)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc2c(cc1Br)n(c(=O)n2C)C
• InChI: InChI=1S/C10H9BrN2O3/c1-12-7-3-5(9(14)15)6(11)4-8(7)13(2)10(12)16/h3-4H,1-2H3,(H,14,15)
• InChIKey: YNAQNTHJEWGXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 6-bromo-1,3-dimethyl-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 6-bromo-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16737539
• PubChem SID: 164333231
• PubChem CID: 53621872

CALCULATED PROPERTIES

• Acid pKa: 3.1605213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6525449
• LogD (pH = 7.4): -1.7903885
• Log P: 1.6617436
• Molar Refractivity: 61.1056 cm^3
• Polarizability: 22.819801 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 1.633

Product Information

• Purity: 95%