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

• ChemBase ID: 265777
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C1(=CCNCC1)c1cc(OC)ccc1.Cl
• Canonical SMILES: COc1cccc(c1)C1=CCNCC1.Cl
• InChI: InChI=1S/C12H15NO.ClH/c1-14-12-4-2-3-11(9-12)10-5-7-13-8-6-10;/h2-5,9,13H,6-8H2,1H3;1H
• InChIKey: HAPHGSWHUVIAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705848
• PubChem SID: 164321687
• PubChem CID: 21289058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3730189
• LogD (pH = 7.4): -0.33382064
• Log P: 1.8097007
• Molar Refractivity: 58.6382 cm^3
• Polarizability: 22.709387 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.158

Product Information

• Purity: 95%