1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylic acid

• ChemBase ID: 252560
• Molecular Formular: C12H12F3N5O2
• Molecular Mass: 315.2511896
• Monoisotopic Mass: 315.09430931
• SMILES: n12c(nnc2ccc(n1)N1CCC(C(=O)O)CC1)C(F)(F)F
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc2n(n1)c(nn2)C(F)(F)F
• InChI: InChI=1S/C12H12F3N5O2/c13-12(14,15)11-17-16-8-1-2-9(18-20(8)11)19-5-3-7(4-6-19)10(21)22/h1-2,7H,3-6H2,(H,21,22)
• InChIKey: WHVOILKXHRDNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[3-(trifluoromethyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD08444396
• PubChem SID: 164308470
• PubChem CID: 16227291

CALCULATED PROPERTIES

• Acid pKa: 3.5460732
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2248253
• LogD (pH = 7.4): -1.6379149
• Log P: 1.7235264
• Molar Refractivity: 82.5647 cm^3
• Polarizability: 24.989012 Å^3
• Polar Surface Area: 83.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.035

Product Information

• Purity: 95%