6-(trifluoromethyl)-1H-indazole-3-carboxylic acid

• ChemBase ID: 812665
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1(n[nH]c2cc(ccc12)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)4-1-2-5-6(3-4)13-14-7(5)8(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: PUNYEWFCUQQVCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)-1H-indazole-3-carboxylic acid
• Synonyms: 6-(TRIFLUOROMETHYL)-1H-INDAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 887576-98-9

CALCULATED PROPERTIES

• Acid pKa: 3.1205592
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13414419
• LogD (pH = 7.4): -1.2408205
• Log P: 2.2175894
• Molar Refractivity: 48.931 cm^3
• Polarizability: 18.25084 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%