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

• ChemBase ID: 245893
• Molecular Formular: C11H13Cl2N
• Molecular Mass: 230.13362
• Monoisotopic Mass: 229.04250478
• SMILES: C1(=CCNCC1)c1c(Cl)cccc1.Cl
• Canonical SMILES: Clc1ccccc1C1=CCNCC1.Cl
• InChI: InChI=1S/C11H12ClN.ClH/c12-11-4-2-1-3-10(11)9-5-7-13-8-6-9;/h1-5,13H,6-8H2;1H
• InChIKey: SPDVAUQNCUGMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144171
• PubChem SID: 164301803
• PubChem CID: 71757822

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.60626584
• LogD (pH = 7.4): 0.46272987
• Log P: 2.5714166
• Molar Refractivity: 56.9798 cm^3
• Polarizability: 22.03994 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.952

Product Information

• Purity: 95%