1-(2-chloroethyl)pyrrolidine

• ChemBase ID: 258104
• Molecular Formular: C6H12ClN
• Molecular Mass: 133.61918
• Monoisotopic Mass: 133.06582707
• SMILES: N1(CCCl)CCCC1
• Canonical SMILES: ClCCN1CCCC1
• InChI: InChI=1S/C6H12ClN/c7-3-6-8-4-1-2-5-8/h1-6H2
• InChIKey: RMGFLMXDCGQKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)pyrrolidine
• IUPAC Traditional name: 1-(2-chloroethyl)pyrrolidine
• Synonyms: 1-(2-chloroethyl)pyrrolidine

Database IDs

• CAS Number: 5050-41-9
• MDL Number: MFCD00044568
• PubChem SID: 164314014
• PubChem CID: 81669

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.6670777
• LogD (pH = 7.4): 0.07171987
• Log P: 1.2604568
• Molar Refractivity: 36.8724 cm^3
• Polarizability: 14.396621 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%; 97%