pyrrolidin-3-ylmethyl 2-chloroacetate hydrochloride

• ChemBase ID: 45660
• Molecular Formular: C7H13Cl2NO2
• Molecular Mass: 214.08962
• Monoisotopic Mass: 213.03233402
• SMILES: C(=O)(OCC1CNCC1)CCl.Cl
• Canonical SMILES: ClCC(=O)OCC1CNCC1.Cl
• InChI: InChI=1S/C7H12ClNO2.ClH/c8-3-7(10)11-5-6-1-2-9-4-6;/h6,9H,1-5H2;1H
• InChIKey: GRTDCNBZMUNRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ylmethyl 2-chloroacetate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ylmethyl 2-chloroacetate hydrochloride
• Synonyms: 3-Pyrrolidinylmethyl 2-chloroacetate hydrochloride

Database IDs

• MDL Number: MFCD13559700
• PubChem SID: 162050423
• PubChem CID: 53409833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0792356
• LogD (pH = 7.4): -2.9724352
• Log P: 0.16123915
• Molar Refractivity: 42.4406 cm^3
• Polarizability: 17.078058 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