4-(4-ethylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 246392
• Molecular Formular: C13H18ClN
• Molecular Mass: 223.74172
• Monoisotopic Mass: 223.11277726
• SMILES: C1(=CCNCC1)c1ccc(cc1)CC.Cl
• Canonical SMILES: CCc1ccc(cc1)C1=CCNCC1.Cl
• InChI: InChI=1S/C13H17N.ClH/c1-2-11-3-5-12(6-4-11)13-7-9-14-10-8-13;/h3-7,14H,2,8-10H2,1H3;1H
• InChIKey: XAYLFZHGXGAHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302302
• PubChem CID: 71757973

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2608651
• LogD (pH = 7.4): 0.7560553
• Log P: 2.925362
• Molar Refractivity: 61.8172 cm^3
• Polarizability: 23.852034 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.267

Product Information

• Purity: 95%