7-(trifluoromethoxy)-1H-indazole-3-carboxylic acid

• ChemBase ID: 810393
• Molecular Formular: C9H5F3N2O3
• Molecular Mass: 246.1428096
• Monoisotopic Mass: 246.02522669
• SMILES: c1(n[nH]c2c(cccc12)OC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cccc2OC(F)(F)F
• InChI: InChI=1S/C9H5F3N2O3/c10-9(11,12)17-5-3-1-2-4-6(5)13-14-7(4)8(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: LAJOFHIWXSUJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(trifluoromethoxy)-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 7-(trifluoromethoxy)-1H-indazole-3-carboxylic acid
• Synonyms: 7-TRIFLUOROMETHOXY-1H-INDAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 885277-92-9

CALCULATED PROPERTIES

• Acid pKa: 3.1401196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4371759
• LogD (pH = 7.4): -0.68427396
• Log P: 2.7708526
• Molar Refractivity: 46.0276 cm^3
• Polarizability: 19.048637 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%