4-methoxypiperidine

• ChemBase ID: 63875
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: N1CCC(CC1)OC
• Canonical SMILES: COC1CCNCC1
• InChI: InChI=1S/C6H13NO/c1-8-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3
• InChIKey: ZEYSHALLPAKUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxypiperidine
• IUPAC Traditional name: 4-methoxypiperidine
• Synonyms: 4-Methoxypiperidine

Database IDs

• CAS Number: 4045-24-3
• MDL Number: MFCD04115010
• PubChem SID: 162029614
• PubChem CID: 77666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4516284
• LogD (pH = 7.4): -2.7632382
• Log P: -0.23169237
• Molar Refractivity: 33.1689 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

• Boiling Point: 103°C/113mm
• Partition Coefficient: 0.47
• Hydrophobicity(logP): -0.576

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%