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

• ChemBase ID: 251852
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: C1(=CCNCC1)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)C1=CCNCC1.Cl
• InChI: InChI=1S/C12H15N.ClH/c1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;/h2-6,13H,7-9H2,1H3;1H
• InChIKey: QZVMFWDPMROZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59084-09-2
• MDL Number: MFCD00035277
• PubChem SID: 164307762
• PubChem CID: 16196920

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7055989
• LogD (pH = 7.4): 0.31023905
• Log P: 2.4807935
• Molar Refractivity: 57.2162 cm^3
• Polarizability: 22.005947 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%
• Salt Data: HCl