piperidin-4-ylmethyl acetate hydrochloride

• ChemBase ID: 45560
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(OCC1CCNCC1)C.Cl
• Canonical SMILES: CC(=O)OCC1CCNCC1.Cl
• InChI: InChI=1S/C8H15NO2.ClH/c1-7(10)11-6-8-2-4-9-5-3-8;/h8-9H,2-6H2,1H3;1H
• InChIKey: WDWKKUOFGNRRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-ylmethyl acetate hydrochloride
• IUPAC Traditional name: piperidin-4-ylmethyl acetate hydrochloride
• Synonyms: 4-Piperidinylmethyl acetate hydrochloride

Database IDs

• MDL Number: MFCD13559632
• PubChem SID: 162050323
• PubChem CID: 53410152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2045135
• LogD (pH = 7.4): -2.743742
• Log P: 0.02690728
• Molar Refractivity: 42.3872 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false