6-methoxy-2,3,4,5-tetrahydropyridine

• ChemBase ID: 261893
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1=C(OC)CCCC1
• Canonical SMILES: COC1=NCCCC1
• InChI: InChI=1S/C6H11NO/c1-8-6-4-2-3-5-7-6/h2-5H2,1H3
• InChIKey: YNTUHDRALXNDEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,3,4,5-tetrahydropyridine
• IUPAC Traditional name: 2-methoxy-3,4,5,6-tetrahydropyridine
• Synonyms: 6-methoxy-2,3,4,5-tetrahydropyridine

Database IDs

• MDL Number: MFCD00792425
• PubChem SID: 164317803
• PubChem CID: 138567

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.5910468
• LogD (pH = 7.4): 0.7940774
• Log P: 0.7973909
• Molar Refractivity: 32.1318 cm^3
• Polarizability: 12.472337 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.813

Product Information

• Purity: 95%