4-(2,4,6-trimethoxyphenyl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 252437
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(c(cc(cc1OC)OC)OC)C1=CCNCC1
• Canonical SMILES: COc1cc(OC)cc(c1C1=CCNCC1)OC
• InChI: InChI=1S/C14H19NO3/c1-16-11-8-12(17-2)14(13(9-11)18-3)10-4-6-15-7-5-10/h4,8-9,15H,5-7H2,1-3H3
• InChIKey: VJPGTKHRGMLAEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444322
• PubChem SID: 164308347
• PubChem CID: 16227218

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6808323
• LogD (pH = 7.4): -0.59795076
• Log P: 1.4943583
• Molar Refractivity: 71.5646 cm^3
• Polarizability: 27.717327 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.239

Product Information

• Purity: 95%