5-methoxy-1-methyl-1,2,3,6-tetrahydropyridine

• ChemBase ID: 268182
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1(CC(=CCC1)OC)C
• Canonical SMILES: COC1=CCCN(C1)C
• InChI: InChI=1S/C7H13NO/c1-8-5-3-4-7(6-8)9-2/h4H,3,5-6H2,1-2H3
• InChIKey: ZVLYIVWDEAHCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 3-methoxy-1-methyl-5,6-dihydro-2H-pyridine
• Synonyms: 5-methoxy-1-methyl-1,2,3,6-tetrahydropyridine

Database IDs

• MDL Number: MFCD13705327
• PubChem SID: 164324092
• PubChem CID: 14116970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.6137862
• LogD (pH = 7.4): -0.86577064
• Log P: 0.2765019
• Molar Refractivity: 39.7362 cm^3
• Polarizability: 14.872782 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.797

Product Information

• Purity: 95%