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

• ChemBase ID: 63511
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c12c(Br)cc(C(=O)O)cc1[nH]nc2
• Canonical SMILES: OC(=O)c1cc(Br)c2c(c1)[nH]nc2
• InChI: InChI=1S/C8H5BrN2O2/c9-6-1-4(8(12)13)2-7-5(6)3-10-11-7/h1-3H,(H,10,11)(H,12,13)
• InChIKey: PTPANGLJLZZYNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885523-43-3
• MDL Number: MFCD07781800
• PubChem SID: 162029250
• PubChem CID: 24728402

CALCULATED PROPERTIES

• Acid pKa: 3.6021872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1711796
• LogD (pH = 7.4): -1.6198233
• Log P: 1.7226433
• Molar Refractivity: 50.9521 cm^3
• Polarizability: 19.848925 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%; 95+%; 98%