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

• ChemBase ID: 45658
• Molecular Formular: C9H17Cl2NO2
• Molecular Mass: 242.14278
• Monoisotopic Mass: 241.06363415
• SMILES: C(=O)(OCCC1CNCCC1)CCl.Cl
• Canonical SMILES: ClCC(=O)OCCC1CCCNC1.Cl
• InChI: InChI=1S/C9H16ClNO2.ClH/c10-6-9(12)13-5-3-8-2-1-4-11-7-8;/h8,11H,1-7H2;1H
• InChIKey: FYWIOHGBSJTOAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559698
• PubChem SID: 162050421
• PubChem CID: 56829460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2255025
• LogD (pH = 7.4): -1.849452
• Log P: 1.0088197
• Molar Refractivity: 51.7414 cm^3
• Polarizability: 20.73189 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