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

• ChemBase ID: 249119
• Molecular Formular: C11H12Cl3N
• Molecular Mass: 264.57868
• Monoisotopic Mass: 263.00353243
• SMILES: c1(C2=CCNCC2)cc(c(cc1)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1Cl)C1=CCNCC1.Cl
• InChI: InChI=1S/C11H11Cl2N.ClH/c12-10-2-1-9(7-11(10)13)8-3-5-14-6-4-8;/h1-3,7,14H,4-6H2;1H
• InChIKey: KUXJCRHVVUAUGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164305029
• PubChem CID: 67299387

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.0067990366
• LogD (pH = 7.4): 1.0352182
• Log P: 3.1754613
• Molar Refractivity: 61.7846 cm^3
• Polarizability: 23.92032 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 3.545

Product Information

• Purity: 95%