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

• ChemBase ID: 249448
• Molecular Formular: C8H9Cl2F3N2S
• Molecular Mass: 293.1366696
• Monoisotopic Mass: 291.98155932
• SMILES: C(c1cc(c(nc1)SCCN)Cl)(F)(F)F.Cl
• Canonical SMILES: NCCSc1ncc(cc1Cl)C(F)(F)F.Cl
• InChI: InChI=1S/C8H8ClF3N2S.ClH/c9-6-3-5(8(10,11)12)4-14-7(6)15-2-1-13;/h3-4H,1-2,13H2;1H
• InChIKey: UDYJQMDCWQLTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]-3-chloro-5-(trifluoromethyl)pyridine hydrochloride
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]-3-chloro-5-(trifluoromethyl)pyridine hydrochloride
• Synonyms: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]thio}ethanamine hydrochloride

Database IDs

• MDL Number: MFCD08447118
• PubChem SID: 164305358
• PubChem CID: 43810441

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%
• Salt Data: HCl