3-[(oxolan-2-ylmethoxy)methyl]piperidine hydrochloride

• ChemBase ID: 15403
• Molecular Formular: C11H22ClNO2
• Molecular Mass: 235.75088
• Monoisotopic Mass: 235.13390663
• SMILES: C1C(CCCN1)COCC1CCCO1.Cl
• Canonical SMILES: C1CCC(CN1)COCC1CCCO1.Cl
• InChI: InChI=1S/C11H21NO2.ClH/c1-3-10(7-12-5-1)8-13-9-11-4-2-6-14-11;/h10-12H,1-9H2;1H
• InChIKey: YTVWDOWKGSCDLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-2-ylmethoxy)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(oxolan-2-ylmethoxy)methyl]piperidine hydrochloride
• Synonyms: 3-[(Tetrahydro-2-furanylmethoxy)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD08445810
• PubChem SID: 160978710
• PubChem CID: 45074944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.540178
• LogD (pH = 7.4): -2.025237
• Log P: 0.68905413
• Molar Refractivity: 56.1428 cm^3
• Polarizability: 22.442715 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false