2-[(2-aminoethyl)sulfanyl]-3-chloro-5-(trifluoromethyl)pyridine dihydrochloride

• ChemBase ID: 255821
• Molecular Formular: C8H10Cl3F3N2S
• Molecular Mass: 329.5976096
• Monoisotopic Mass: 327.95823703
• SMILES: C(c1cc(c(nc1)SCCN)Cl)(F)(F)F.Cl.Cl
• Canonical SMILES: NCCSc1ncc(cc1Cl)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C8H8ClF3N2S.2ClH/c9-6-3-5(8(10,11)12)4-14-7(6)15-2-1-13;;/h3-4H,1-2,13H2;2*1H
• InChIKey: KUYPHDYWPIVDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]-3-chloro-5-(trifluoromethyl)pyridine dihydrochloride
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]-3-chloro-5-(trifluoromethyl)pyridine dihydrochloride
• Synonyms: 2-[(2-aminoethyl)sulfanyl]-3-chloro-5-(trifluoromethyl)pyridine dihydrochloride

Database IDs

• MDL Number: MFCD06684181
• PubChem SID: 164311731
• PubChem CID: 16248280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5791982
• LogD (pH = 7.4): 0.39962536
• Log P: 2.403472
• Molar Refractivity: 55.905 cm^3
• Polarizability: 20.855066 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 2.611

Product Information

• Purity: 95%