2-(piperidin-3-yl)ethyl propanoate hydrochloride

• ChemBase ID: 45760
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: C(=O)(OCCC1CNCCC1)CC.Cl
• Canonical SMILES: CCC(=O)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-2-10(12)13-7-5-9-4-3-6-11-8-9;/h9,11H,2-8H2,1H3;1H
• InChIKey: CHZRGMBLWTYYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)ethyl propanoate hydrochloride
• IUPAC Traditional name: 2-(piperidin-3-yl)ethyl propanoate hydrochloride
• Synonyms: 2-(3-Piperidinyl)ethyl propanoate hydrochloride

Database IDs

• MDL Number: MFCD13559771
• PubChem SID: 162050523
• PubChem CID: 53408747

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0623105
• LogD (pH = 7.4): -1.68626
• Log P: 1.1720117
• Molar Refractivity: 51.6151 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false