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

• ChemBase ID: 246150
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: c1(C2=CCNCC2)cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1cc(ccc1OC)C1=CCNCC1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c1-15-12-4-3-11(9-13(12)16-2)10-5-7-14-8-6-10;/h3-5,9,14H,6-8H2,1-2H3;1H
• InChIKey: VCGRXPMMMNLEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144231
• PubChem SID: 164302060
• PubChem CID: 71757895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5331237
• LogD (pH = 7.4): -0.50923824
• Log P: 1.6520295
• Molar Refractivity: 65.1014 cm^3
• Polarizability: 25.204397 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%