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

• ChemBase ID: 271638
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C1(=CCNCC1)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)C1=CCNCC1.Cl
• InChI: InChI=1S/C12H15NO.ClH/c1-14-12-4-2-10(3-5-12)11-6-8-13-9-7-11;/h2-6,13H,7-9H2,1H3;1H
• InChIKey: REHFBEFMGKEPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18089399
• PubChem SID: 164327548
• PubChem CID: 21473670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3771818
• LogD (pH = 7.4): -0.36457622
• Log P: 1.8097007
• Molar Refractivity: 58.6382 cm^3
• Polarizability: 22.708567 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%