3-(1,3-thiazol-2-yl)piperidine dihydrochloride

• ChemBase ID: 269306
• Molecular Formular: C8H14Cl2N2S
• Molecular Mass: 241.18116
• Monoisotopic Mass: 240.02547482
• SMILES: c1(nccs1)C1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)c1nccs1.Cl.Cl
• InChI: InChI=1S/C8H12N2S.2ClH/c1-2-7(6-9-3-1)8-10-4-5-11-8;;/h4-5,7,9H,1-3,6H2;2*1H
• InChIKey: OHXUAUUWVWJSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-thiazol-2-yl)piperidine dihydrochloride
• IUPAC Traditional name: 3-(1,3-thiazol-2-yl)piperidine dihydrochloride
• Synonyms: 3-(1,3-thiazol-2-yl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD17167133
• PubChem SID: 164325216
• PubChem CID: 50988276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1576018
• LogD (pH = 7.4): -1.0560839
• Log P: 1.0145887
• Molar Refractivity: 45.9847 cm^3
• Polarizability: 18.026817 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.837

Product Information

• Purity: 95%