3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid hydrochloride

• ChemBase ID: 241616
• Molecular Formular: C9H10ClF3N2O2
• Molecular Mass: 270.6361096
• Monoisotopic Mass: 270.03828991
• SMILES: c1(c2c([nH]n1)CCC(C2)C(=O)O)C(F)(F)F.Cl
• Canonical SMILES: OC(=O)C1CCc2c(C1)c(n[nH]2)C(F)(F)F.Cl
• InChI: InChI=1S/C9H9F3N2O2.ClH/c10-9(11,12)7-5-3-4(8(15)16)1-2-6(5)13-14-7;/h4H,1-3H2,(H,13,14)(H,15,16);1H
• InChIKey: RHESQWGHUYWTIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid hydrochloride
• Synonyms: 3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22421908
• PubChem SID: 164297526
• PubChem CID: 71756823

CALCULATED PROPERTIES

• Acid pKa: 3.6563306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13909924
• LogD (pH = 7.4): -1.3423741
• Log P: 1.980221
• Molar Refractivity: 49.1007 cm^3
• Polarizability: 17.619173 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 1.261

Product Information

• Purity: 95%