6-bromo-1H-indazole-4-carboxylic acid

• ChemBase ID: 69315
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: [nH]1ncc2c(cc(cc12)Br)C(=O)O
• Canonical SMILES: Brc1cc(C(=O)O)c2c(c1)[nH]nc2
• InChI: InChI=1S/C8H5BrN2O2/c9-4-1-5(8(12)13)6-3-10-11-7(6)2-4/h1-3H,(H,10,11)(H,12,13)
• InChIKey: YYONCBWTWPVWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indazole-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-1H-indazole-4-carboxylic acid
• Synonyms: 6-BROMO-(1H)INDAZOLE-4-CARBOXYLIC ACID; 6-Bromo-1H-indazole-4-carboxylic acid

Database IDs

• CAS Number: 885523-08-0
• MDL Number: MFCD07368215
• PubChem SID: 162035042
• PubChem CID: 24728838

CALCULATED PROPERTIES

• Acid pKa: 3.5384004
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23242776
• LogD (pH = 7.4): -1.6410171
• Log P: 1.7226433
• Molar Refractivity: 50.9521 cm^3
• Polarizability: 19.848743 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+%; 98%