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

• ChemBase ID: 250582
• Molecular Formular: C8H7Cl2F3N4
• Molecular Mass: 287.0691896
• Monoisotopic Mass: 285.99998626
• SMILES: n12c(nnc2CN)c(cc(c1)C(F)(F)F)Cl.Cl
• Canonical SMILES: NCc1nnc2n1cc(cc2Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C8H6ClF3N4.ClH/c9-5-1-4(8(10,11)12)3-16-6(2-13)14-15-7(5)16;/h1,3H,2,13H2;1H
• InChIKey: SGKLVCXDBNCPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanamine hydrochloride
• Synonyms: [8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]pyridin-3-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD07352246
• PubChem SID: 164306492
• PubChem CID: 16258780

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8655332
• LogD (pH = 7.4): -0.17126746
• Log P: 0.4799258
• Molar Refractivity: 54.7315 cm^3
• Polarizability: 19.095678 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%
• Salt Data: HCl