piperidin-3-ylmethyl 2-chloroacetate hydrochloride

• ChemBase ID: 45655
• Molecular Formular: C8H15Cl2NO2
• Molecular Mass: 228.1162
• Monoisotopic Mass: 227.04798409
• SMILES: C(=O)(OCC1CNCCC1)CCl.Cl
• Canonical SMILES: ClCC(=O)OCC1CCCNC1.Cl
• InChI: InChI=1S/C8H14ClNO2.ClH/c9-4-8(11)12-6-7-2-1-3-10-5-7;/h7,10H,1-6H2;1H
• InChIKey: ZHOMYQSQHBYIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-3-ylmethyl 2-chloroacetate hydrochloride
• IUPAC Traditional name: piperidin-3-ylmethyl 2-chloroacetate hydrochloride
• Synonyms: 3-Piperidinylmethyl 2-chloroacetate hydrochloride

Database IDs

• MDL Number: MFCD13559695
• PubChem SID: 162050418
• PubChem CID: 53409791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6233993
• LogD (pH = 7.4): -2.1078758
• Log P: 0.60580784
• Molar Refractivity: 47.0416 cm^3
• Polarizability: 18.903395 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false