4-(3,5-dimethylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride

• ChemBase ID: 246212
• Molecular Formular: C13H18ClN
• Molecular Mass: 223.74172
• Monoisotopic Mass: 223.11277726
• SMILES: c1(C2=CCNCC2)cc(cc(c1)C)C.Cl
• Canonical SMILES: Cc1cc(C)cc(c1)C1=CCNCC1.Cl
• InChI: InChI=1S/C13H17N.ClH/c1-10-7-11(2)9-13(8-10)12-3-5-14-6-4-12;/h3,7-9,14H,4-6H2,1-2H3;1H
• InChIKey: RSGDJFWZESEIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-dimethylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• IUPAC Traditional name: 4-(3,5-dimethylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride
• Synonyms: 4-(3,5-dimethylphenyl)-1,2,3,6-tetrahydropyridine hydrochloride

Database IDs

• MDL Number: MFCD23144249
• PubChem SID: 164302122
• PubChem CID: 71757917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.19125448
• LogD (pH = 7.4): 0.8305945
• Log P: 2.9942148
• Molar Refractivity: 62.2574 cm^3
• Polarizability: 23.771017 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.237

Product Information

• Purity: 95%