1-(3-chloropropyl)pyrrolidine hydrochloride

• ChemBase ID: 35515
• Molecular Formular: C7H15Cl2N
• Molecular Mass: 184.1067
• Monoisotopic Mass: 183.05815485
• SMILES: N1(CCCCl)CCCC1.Cl
• Canonical SMILES: ClCCCN1CCCC1.Cl
• InChI: InChI=1S/C7H14ClN.ClH/c8-4-3-7-9-5-1-2-6-9;/h1-7H2;1H
• InChIKey: UUPCYQIIQHSPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropropyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 1-(3-chloropropyl)pyrrolidine hydrochloride
• Synonyms: 1-(3-Chloropropyl)pyrrolidine hydrochloride

Database IDs

• CAS Number: 57616-69-0
• MDL Number: MFCD07787233
• PubChem SID: 160998822
• PubChem CID: 11571916

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.0180855
• LogD (pH = 7.4): -0.6157533
• Log P: 1.3204166
• Molar Refractivity: 41.7378 cm^3
• Polarizability: 16.235283 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.743

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%