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

• ChemBase ID: 265380
• Molecular Formular: C9H9Cl2F3N4
• Molecular Mass: 301.0957696
• Monoisotopic Mass: 300.01563633
• SMILES: n12c(nnc1[C@@H](N)C)c(cc(c2)C(F)(F)F)Cl.Cl
• Canonical SMILES: C[C@@H](c1nnc2n1cc(cc2Cl)C(F)(F)F)N.Cl
• InChI: InChI=1S/C9H8ClF3N4.ClH/c1-4(14)7-15-16-8-6(10)2-5(3-17(7)8)9(11,12)13;/h2-4H,14H2,1H3;1H/t4-;/m0./s1
• InChIKey: KLPPGSTZTUOAMP-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705737
• PubChem SID: 164321290
• PubChem CID: 47002388

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4774793
• LogD (pH = 7.4): 0.19863786
• Log P: 1.0486901
• Molar Refractivity: 59.2254 cm^3
• Polarizability: 20.879944 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.872

Product Information

• Purity: 95%