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

• ChemBase ID: 293380
• Molecular Formular: C9H5F3N2O3
• Molecular Mass: 246.1428096
• Monoisotopic Mass: 246.02522669
• SMILES: O=C(c1n[nH]c2c1cc(OC(F)(F)F)cc2)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cc(cc2)OC(F)(F)F
• InChI: InChI=1S/C9H5F3N2O3/c10-9(11,12)17-4-1-2-6-5(3-4)7(8(15)16)14-13-6/h1-3H,(H,13,14)(H,15,16)
• InChIKey: DJKYXGHMEGLNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethoxy)-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethoxy)-1H-indazole-3-carboxylic acid
• Synonyms: 5-(Trifluoromethoxy)-1H-indazole-3-carboxylic acid

Database IDs

• CAS Number: 869782-94-5
• PubChem SID: 180678911
• PubChem CID: 29921551

CALCULATED PROPERTIES

• Acid pKa: 3.1413422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43841088
• LogD (pH = 7.4): -0.6843805
• Log P: 2.7708526
• Molar Refractivity: 46.0276 cm^3
• Polarizability: 19.0436 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%