[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine dihydrochloride

• ChemBase ID: 250862
• Molecular Formular: C8H9Cl2F3N4
• Molecular Mass: 289.0850696
• Monoisotopic Mass: 288.01563633
• SMILES: n12cc(C(F)(F)F)ccc2nnc1CN.Cl.Cl
• Canonical SMILES: NCc1nnc2n1cc(cc2)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C8H7F3N4.2ClH/c9-8(10,11)5-1-2-6-13-14-7(3-12)15(6)4-5;;/h1-2,4H,3,12H2;2*1H
• InChIKey: SWVRNFRPQNRJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine dihydrochloride
• IUPAC Traditional name: [6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine dihydrochloride
• Synonyms: [6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]methylamine dihydrochloride

Database IDs

• MDL Number: MFCD08448144
• PubChem SID: 164306772
• PubChem CID: 16334782

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.495473
• LogD (pH = 7.4): -0.8010297
• Log P: -0.124118865
• Molar Refractivity: 49.9267 cm^3
• Polarizability: 17.058844 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.15

Product Information

• Purity: 95%
• Salt Data: 2HCl