6-bromo-1H-1,3-benzodiazole-4-carboxylic acid

• ChemBase ID: 68695
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1nc2c([nH]1)cc(cc2C(=O)O)Br
• Canonical SMILES: Brc1cc(C(=O)O)c2c(c1)[nH]cn2
• InChI: InChI=1S/C8H5BrN2O2/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)(H,12,13)
• InChIKey: UPXJWWRKIMKJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-1,3-benzodiazole-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-1H-1,3-benzodiazole-4-carboxylic acid
• Synonyms: 6-Bromo-1H-benzoimidazole-4-carboxylic acid

Database IDs

• CAS Number: 255064-08-5
• MDL Number: MFCD06411035
• PubChem SID: 162034425
• PubChem CID: 1516396

CALCULATED PROPERTIES

• Acid pKa: 0.9200657
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34289336
• LogD (pH = 7.4): -1.0121028
• Log P: 0.51366055
• Molar Refractivity: 49.8475 cm^3
• Polarizability: 19.853985 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%