piperidin-4-yl 2-chloroacetate hydrochloride

• ChemBase ID: 45653
• Molecular Formular: C7H13Cl2NO2
• Molecular Mass: 214.08962
• Monoisotopic Mass: 213.03233402
• SMILES: C(=O)(OC1CCNCC1)CCl.Cl
• Canonical SMILES: ClCC(=O)OC1CCNCC1.Cl
• InChI: InChI=1S/C7H12ClNO2.ClH/c8-5-7(10)11-6-1-3-9-4-2-6;/h6,9H,1-5H2;1H
• InChIKey: FUDDJDOLZRFKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-yl 2-chloroacetate hydrochloride
• IUPAC Traditional name: piperidin-4-yl 2-chloroacetate hydrochloride
• Synonyms: 4-Piperidinyl 2-chloroacetate hydrochloride

Database IDs

• MDL Number: MFCD13559693
• PubChem SID: 162050416
• PubChem CID: 53410122

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1161985
• LogD (pH = 7.4): -2.4264872
• Log P: 0.10365034
• Molar Refractivity: 42.3224 cm^3
• Polarizability: 17.078058 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false