6-(trifluoromethoxy)-2H-indazole-3-carboxylic acid

• ChemBase ID: 274367
• Molecular Formular: C9H5F3N2O3
• Molecular Mass: 246.1428096
• Monoisotopic Mass: 246.02522669
• SMILES: c1(c2c(n[nH]1)cc(cc2)OC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc2c1ccc(c2)OC(F)(F)F
• InChI: InChI=1S/C9H5F3N2O3/c10-9(11,12)17-4-1-2-5-6(3-4)13-14-7(5)8(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: DBSBRTKNVSHDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethoxy)-2H-indazole-3-carboxylic acid; 6-(trifluoromethoxy)-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethoxy)-2H-indazole-3-carboxylic acid; 6-(trifluoromethoxy)-1H-indazole-3-carboxylic acid
• Synonyms: 6-(trifluoromethoxy)-2H-indazole-3-carboxylic acid; 6-TRIFLUOROMETHOXY-3-INDAZOLECARBOXYLIC ACID

Database IDs

• CAS Number: 869782-97-8
• MDL Number: MFCD06739136
• PubChem SID: 164330277
• PubChem CID: 29921548

CALCULATED PROPERTIES

• Acid pKa: 3.1224678
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.42087072
• LogD (pH = 7.4): -0.6872751
• Log P: 2.7708526
• Molar Refractivity: 46.0276 cm^3
• Polarizability: 19.043568 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 3.113

Product Information

• Purity: 95%; 98%