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

• ChemBase ID: 246261
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: C1(=CCNCC1)c1cc(ccc1)C.Cl
• Canonical SMILES: Cc1cccc(c1)C1=CCNCC1.Cl
• InChI: InChI=1S/C12H15N.ClH/c1-10-3-2-4-12(9-10)11-5-7-13-8-6-11;/h2-5,9,13H,6-8H2,1H3;1H
• InChIKey: GRAQZHHTWYIHAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144265
• PubChem SID: 164302171
• PubChem CID: 19095556

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.7042739
• LogD (pH = 7.4): 0.32016283
• Log P: 2.4807935
• Molar Refractivity: 57.2162 cm^3
• Polarizability: 22.006289 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%