2-(piperidin-4-yl)ethyl 2-methoxyacetate hydrochloride

• ChemBase ID: 45638
• Molecular Formular: C10H20ClNO3
• Molecular Mass: 237.7237
• Monoisotopic Mass: 237.11317119
• SMILES: C(=O)(OCCC1CCNCC1)COC.Cl
• Canonical SMILES: COCC(=O)OCCC1CCNCC1.Cl
• InChI: InChI=1S/C10H19NO3.ClH/c1-13-8-10(12)14-7-4-9-2-5-11-6-3-9;/h9,11H,2-8H2,1H3;1H
• InChIKey: OHYZVVZAQUUBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)ethyl 2-methoxyacetate hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yl)ethyl 2-methoxyacetate hydrochloride
• Synonyms: 2-(4-Piperidinyl)ethyl 2-methoxyacetate hydrochloride

Database IDs

• MDL Number: MFCD13559685
• PubChem SID: 162050401
• PubChem CID: 56829448

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.012185
• LogD (pH = 7.4): -2.5557952
• Log P: 0.21940067
• Molar Refractivity: 53.5186 cm^3
• Polarizability: 21.421143 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false