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

• ChemBase ID: 810573
• Molecular Formular: C8H5BrN2O2
• Molecular Mass: 241.0415
• Monoisotopic Mass: 239.95343941
• SMILES: c1(n[nH]c2cccc(c12)Br)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1c(Br)ccc2
• InChI: InChI=1S/C8H5BrN2O2/c9-4-2-1-3-5-6(4)7(8(12)13)11-10-5/h1-3H,(H,10,11)(H,12,13)
• InChIKey: IQVZPISNPRYBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 4-bromo-1H-indazole-3-carboxylic acid
• Synonyms: 4-BROMO-3-INDAZOLECARBOXYLIC ACID

Database IDs

• CAS Number: 885521-80-2

CALCULATED PROPERTIES

• Acid pKa: 3.1027777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.2597021
• LogD (pH = 7.4): -1.3525505
• Log P: 2.1084936
• Molar Refractivity: 50.5801 cm^3
• Polarizability: 19.860895 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%