pyrrolidin-3-yl 2-chloroacetate hydrochloride

• ChemBase ID: 45661
• Molecular Formular: C6H11Cl2NO2
• Molecular Mass: 200.06304
• Monoisotopic Mass: 199.01668396
• SMILES: C(=O)(OC1CCNC1)CCl.Cl
• Canonical SMILES: ClCC(=O)OC1CNCC1.Cl
• InChI: InChI=1S/C6H10ClNO2.ClH/c7-3-6(9)10-5-1-2-8-4-5;/h5,8H,1-4H2;1H
• InChIKey: WCIJOASVXJXMFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-yl 2-chloroacetate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-yl 2-chloroacetate hydrochloride
• Synonyms: 3-Pyrrolidinyl 2-chloroacetate hydrochloride

Database IDs

• MDL Number: MFCD13559701
• PubChem SID: 162050424
• PubChem CID: 53409812

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.179729
• LogD (pH = 7.4): -2.548082
• Log P: 0.043690603
• Molar Refractivity: 37.457 cm^3
• Polarizability: 15.256759 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