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

• ChemBase ID: 67950
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: [nH]1nc(c2cc(ccc12)Br)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C8H5BrN2O2/c9-4-1-2-6-5(3-4)7(8(12)13)11-10-6/h1-3H,(H,10,11)(H,12,13)
• InChIKey: AMJVXOOGGBPVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-1H-indazole-3-carboxylic acid
• Synonyms: 5-Bromo-1H-indazole-3-carboxylic acid; 5-Bromo-3-carboxy-1H-indazole

Database IDs

• CAS Number: 1077-94-7
• MDL Number: MFCD05663979
• PubChem SID: 162033683
• PubChem CID: 7157358

CALCULATED PROPERTIES

• Acid pKa: 3.1187968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24487178
• LogD (pH = 7.4): -1.350191
• Log P: 2.1084936
• Molar Refractivity: 50.5801 cm^3
• Polarizability: 19.856966 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-292°C
• Hydrophobicity(logP): 2.851

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%