2-(piperidin-2-yl)ethyl acetate hydrochloride

• ChemBase ID: 45563
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(=O)(OCCC1NCCCC1)C.Cl
• Canonical SMILES: CC(=O)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-8(11)12-7-5-9-4-2-3-6-10-9;/h9-10H,2-7H2,1H3;1H
• InChIKey: NTHVSGAAVUNQHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-2-yl)ethyl acetate hydrochloride
• IUPAC Traditional name: 2-(piperidin-2-yl)ethyl acetate hydrochloride
• Synonyms: 2-(2-Piperidinyl)ethyl acetate hydrochloride

Database IDs

• MDL Number: MFCD13559635
• PubChem SID: 162050326
• PubChem CID: 53408714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7033067
• LogD (pH = 7.4): -2.2458174
• Log P: 0.5282379
• Molar Refractivity: 46.8148 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false