2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid

• ChemBase ID: 16527
• Molecular Formular: C10H11F3N2O2
• Molecular Mass: 248.2017496
• Monoisotopic Mass: 248.07726226
• SMILES: c12c(n(nc1C(F)(F)F)CC(=O)O)CCCC2
• Canonical SMILES: OC(=O)Cn1nc(c2c1CCCC2)C(F)(F)F
• InChI: InChI=1S/C10H11F3N2O2/c11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h1-5H2,(H,16,17)
• InChIKey: NOFFCWXIBYKMBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
• Synonyms: 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid; (3-Trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD02732814
• PubChem SID: 160979834
• PubChem CID: 788039

CALCULATED PROPERTIES

• Acid pKa: 3.605198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4684735
• LogD (pH = 7.4): -0.9821975
• Log P: 2.3591359
• Molar Refractivity: 64.1614 cm^3
• Polarizability: 19.262877 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.019

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%