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

• ChemBase ID: 276611
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C1(=CCNCC1)c1c(OCC)cccc1.Cl
• Canonical SMILES: CCOc1ccccc1C1=CCNCC1.Cl
• InChI: InChI=1S/C13H17NO.ClH/c1-2-15-13-6-4-3-5-12(13)11-7-9-14-10-8-11;/h3-7,14H,2,8-10H2,1H3;1H
• InChIKey: DLHFOAXBOQXBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382246
• PubChem SID: 164332521
• PubChem CID: 54594267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0120809
• LogD (pH = 7.4): 0.05172531
• Log P: 2.1665087
• Molar Refractivity: 63.3868 cm^3
• Polarizability: 24.55729 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.687

Product Information

• Purity: 95%