N-(2-aminoethyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine dihydrochloride

• ChemBase ID: 249595
• Molecular Formular: C8H11Cl3F3N3
• Molecular Mass: 312.5472496
• Monoisotopic Mass: 310.99706507
• SMILES: C(c1cc(c(nc1)NCCN)Cl)(F)(F)F.Cl.Cl
• Canonical SMILES: NCCNc1ncc(cc1Cl)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C8H9ClF3N3.2ClH/c9-6-3-5(8(10,11)12)4-15-7(6)14-2-1-13;;/h3-4H,1-2,13H2,(H,14,15);2*1H
• InChIKey: WXBKKSIYNVZDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine dihydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-3-chloro-5-(trifluoromethyl)pyridin-2-amine dihydrochloride
• Synonyms: N-(2-aminoethyl)-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amine dihydrochloride

Database IDs

• MDL Number: MFCD09054647
• PubChem SID: 164305505
• PubChem CID: 43810445

CALCULATED PROPERTIES

• Acid pKa: 18.44686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4910557
• LogD (pH = 7.4): -0.64828986
• Log P: 1.5077184
• Molar Refractivity: 53.1367 cm^3
• Polarizability: 18.986488 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.297

Product Information

• Purity: 95%
• Salt Data: 2HCl