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

• ChemBase ID: 265459
• Molecular Formular: C15H16ClN
• Molecular Mass: 245.74724
• Monoisotopic Mass: 245.0971272
• SMILES: c1(C2=CCNCC2)c2c(ccc1)cccc2.Cl
• Canonical SMILES: N1CCC(=CC1)c1cccc2c1cccc2.Cl
• InChI: InChI=1S/C15H15N.ClH/c1-2-6-14-12(4-1)5-3-7-15(14)13-8-10-16-11-9-13;/h1-8,16H,9-11H2;1H
• InChIKey: LUXRVMSXRVDJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705760
• PubChem SID: 164321369
• PubChem CID: 19095607

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.22498524
• LogD (pH = 7.4): 0.8196306
• Log P: 2.9568489
• Molar Refractivity: 68.6252 cm^3
• Polarizability: 27.881763 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294°C
• Hydrophobicity(logP): 3.413

Product Information

• Purity: 95%