6-bromo-1H-indazole-3-carboxylic acid

• ChemBase ID: 65084
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1c(cc2[nH]nc(c2c1)C(=O)O)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]nc2C(=O)O
• InChI: InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)10-11-7(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: QDQJIDDXPACPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-bromo-1H-indazole-3-carboxylic acid
• Synonyms: 6-Bromo-1H-indazole-3-carboxylic acid; 6-Bromoindazole-3-carboxylic acid; 6-Bromo-3-carboxy-1H-indazole

Database IDs

• CAS Number: 660823-36-9
• MDL Number: MFCD05663977
• PubChem SID: 162030823
• PubChem CID: 24728028

CALCULATED PROPERTIES

• Acid pKa: 3.1204515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24333952
• LogD (pH = 7.4): -1.3499348
• Log P: 2.1084936
• Molar Refractivity: 50.5801 cm^3
• Polarizability: 19.8572 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%