3-(methoxymethyl)piperidine

• ChemBase ID: 30596
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCNC1
• InChI: InChI=1S/C7H15NO/c1-9-6-7-3-2-4-8-5-7/h7-8H,2-6H2,1H3
• InChIKey: ZVNNEPYIBDITIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)piperidine
• IUPAC Traditional name: 3-(methoxymethyl)piperidine
• Synonyms: 3-(methoxymethyl)piperidine; 3-(methoxymethyl)piperidine hydrochloride; 3-Methoxymethyl-piperidine

Database IDs

• CAS Number: 116574-72-2
• MDL Number: MFCD06248040; MFCD08166754
• PubChem SID: 160993903
• PubChem CID: 17178053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9587674
• LogD (pH = 7.4): -2.443834
• Log P: 0.2704651
• Molar Refractivity: 37.8881 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.636
• Hydrophobicity(logP): 0.183

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl