piperidin-3-yl 2-chloroacetate hydrochloride

• ChemBase ID: 45652
• Molecular Formular: C7H13Cl2NO2
• Molecular Mass: 214.08962
• Monoisotopic Mass: 213.03233402
• SMILES: C(=O)(OC1CNCCC1)CCl.Cl
• Canonical SMILES: ClCC(=O)OC1CCCNC1.Cl
• InChI: InChI=1S/C7H12ClNO2.ClH/c8-4-7(10)11-6-2-1-3-9-5-6;/h6,9H,1-5H2;1H
• InChIKey: LTHPWFFNDVWGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13559692
• PubChem SID: 162050415
• PubChem CID: 53409766

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5659804
• LogD (pH = 7.4): -1.2873089
• Log P: 0.5610533
• Molar Refractivity: 42.1016 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