3-(chloromethyl)-1-methylpyrrolidine hydrochloride

• ChemBase ID: 71582
• Molecular Formular: C6H13Cl2N
• Molecular Mass: 170.08012
• Monoisotopic Mass: 169.04250478
• SMILES: N1(CC(CC1)CCl)C.Cl
• Canonical SMILES: ClCC1CCN(C1)C.Cl
• InChI: InChI=1S/C6H12ClN.ClH/c1-8-3-2-6(4-7)5-8;/h6H,2-5H2,1H3;1H
• InChIKey: FMXGHRPHPIBFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-1-methylpyrrolidine hydrochloride
• IUPAC Traditional name: 3-(chloromethyl)-1-methylpyrrolidine hydrochloride
• Synonyms: 3-(Chloromethyl)-1-methylpyrrolidine hydrochloride

Database IDs

• CAS Number: 58689-43-3
• MDL Number: MFCD07800306
• PubChem SID: 162037081
• PubChem CID: 20387390

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.3055427
• LogD (pH = 7.4): -0.73690957
• Log P: 0.92040974
• Molar Refractivity: 36.8816 cm^3
• Polarizability: 14.396331 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT