4-(thiophen-2-yl)-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 276479
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: c1(C2=CCNCC2)sccc1.Cl
• Canonical SMILES: N1CCC(=CC1)c1cccs1.Cl
• InChI: InChI=1S/C9H11NS.ClH/c1-2-9(11-7-1)8-3-5-10-6-4-8;/h1-3,7,10H,4-6H2;1H
• InChIKey: CZWCOGJGHJXXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-yl)-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 4-(thiophen-2-yl)-1,2,3,6-tetrahydropyridine hydrochloride
• Synonyms: 4-(thiophen-2-yl)-1,2,3,6-tetrahydropyridine hydrochloride

Database IDs

• MDL Number: MFCD19382202
• PubChem SID: 164332389
• PubChem CID: 19095538

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2889355
• LogD (pH = 7.4): -0.17466451
• Log P: 1.8802534
• Molar Refractivity: 49.0649 cm^3
• Polarizability: 18.819202 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 1.885

Product Information

• Purity: 95%