3-methoxypiperidine

• ChemBase ID: 20832
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1CC(OC)CCC1
• Canonical SMILES: COC1CCCNC1
• InChI: InChI=1S/C6H13NO/c1-8-6-3-2-4-7-5-6/h6-7H,2-5H2,1H3
• InChIKey: MRWRHHSVHWCISU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypiperidine
• IUPAC Traditional name: 3-methoxypiperidine
• Synonyms: 3-Methoxypiperidine

Database IDs

• CAS Number: 4045-29-8
• MDL Number: MFCD05022463
• PubChem SID: 160984139
• PubChem CID: 4341744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9648023
• LogD (pH = 7.4): -1.9770514
• Log P: 0.22571056
• Molar Refractivity: 32.9481 cm^3
• Polarizability: 13.269628 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.25

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%