5-bromo-1H-1,3-benzodiazole-2-carboxylic acid

• ChemBase ID: 65168
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1(ccc2[nH]c(nc2c1)C(=O)O)Br
• Canonical SMILES: Brc1ccc2c(c1)nc([nH]2)C(=O)O
• InChI: InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)11-7(10-5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: ULTDLMITPWHISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-1,3-benzodiazole-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-1H-1,3-benzodiazole-2-carboxylic acid
• Synonyms: 5-Bromo-1H-benzoimidazole-2-carboxylic acid; 5-Bromo-2-carboxy-1H-benzimidazole; 5-Bromo-1H-benzimidazole-2-carboxylic acid; 5-bromo-1H-benzo[d]imidazole-2-carboxylic acid

Database IDs

• CAS Number: 40197-20-4
• MDL Number: MFCD06738769
• PubChem SID: 162030907
• PubChem CID: 23189704

CALCULATED PROPERTIES

• Acid pKa: 1.7466817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2013697
• LogD (pH = 7.4): -1.3739369
• Log P: 1.6210288
• Molar Refractivity: 49.3247 cm^3
• Polarizability: 19.861525 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 96%