ethyl 4-(piperidin-4-yl)butanoate hydrochloride

• ChemBase ID: 805354
• Molecular Formular: C11H22ClNO2
• Molecular Mass: 235.75088
• Monoisotopic Mass: 235.13390663
• SMILES: Cl.C(=O)(CCCC1CCNCC1)OCC
• Canonical SMILES: CCOC(=O)CCCC1CCNCC1.Cl
• InChI: InChI=1S/C11H21NO2.ClH/c1-2-14-11(13)5-3-4-10-6-8-12-9-7-10;/h10,12H,2-9H2,1H3;1H
• InChIKey: NMPWYBAVVLQTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(piperidin-4-yl)butanoate hydrochloride
• IUPAC Traditional name: ethyl 4-(piperidin-4-yl)butanoate hydrochloride
• Synonyms: 4-PIPERIDIN-4-YL-BUTYRIC ACID ETHYL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 473987-07-4

CALCULATED PROPERTIES

• Log P: 1.460673
• Molar Refractivity: 56.3701 cm^3
• Polarizability: 22.55125 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7709155
• LogD (pH = 7.4): -1.3145994

PROPERTIES

Product Information

• Purity: 98%