3-(chloromethyl)-1-ethylpyrrolidine

• ChemBase ID: 144044
• Molecular Formular: C7H14ClN
• Molecular Mass: 147.64576
• Monoisotopic Mass: 147.08147713
• SMILES: CCN1CCC(C1)CCl
• Canonical SMILES: ClCC1CCN(C1)CC
• InChI: InChI=1S/C7H14ClN/c1-2-9-4-3-7(5-8)6-9/h7H,2-6H2,1H3
• InChIKey: AJMYZJKOOOCLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-ethylpyrrolidine
• IUPAC Traditional name: 3-(chloromethyl)-1-ethylpyrrolidine
• Synonyms: 3-(Chloromethyl)-1-ethylpyrrolidine; 3-(chloromethyl)-1-ethylpyrrolidine

Database IDs

• CAS Number: 98338-34-2
• MDL Number: MFCD09864584
• PubChem SID: 162238261
• PubChem CID: 45157109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.057053
• LogD (pH = 7.4): -0.6460718
• Log P: 1.2772176
• Molar Refractivity: 41.6302 cm^3
• Polarizability: 16.235369 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H14ClN

DETAILS

Sigma Aldrich - CBR00305

Other Notes
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Legal Information
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