2-(piperidin-4-ylsulfanyl)pyridine dihydrochloride

• ChemBase ID: 76276
• Molecular Formular: C10H16Cl2N2S
• Molecular Mass: 267.21844
• Monoisotopic Mass: 266.04112488
• SMILES: n1ccccc1SC1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)Sc1ccccn1.Cl.Cl
• InChI: InChI=1S/C10H14N2S.2ClH/c1-2-6-12-10(3-1)13-9-4-7-11-8-5-9;;/h1-3,6,9,11H,4-5,7-8H2;2*1H
• InChIKey: PITBBBFCFBTZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-ylsulfanyl)pyridine dihydrochloride
• IUPAC Traditional name: 2-(piperidin-4-ylsulfanyl)pyridine dihydrochloride
• Synonyms: 2-(piperidin-4-ylsulfanyl)pyridine dihydrochloride; 2-(piperidin-4-ylsulphanyl)pyridine dihydrochloride

Database IDs

• MDL Number: MFCD03840145
• PubChem SID: 162041183
• PubChem CID: 13564005

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8045329
• LogD (pH = 7.4): -1.0569817
• Log P: 1.4144503
• Molar Refractivity: 57.2283 cm^3
• Polarizability: 22.504879 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 1.396

Product Information

• Purity: 95%