1-benzyl-3-(chloromethyl)pyrrolidine hydrochloride

• ChemBase ID: 55340
• Molecular Formular: C12H17Cl2N
• Molecular Mass: 246.17608
• Monoisotopic Mass: 245.07380491
• SMILES: N1(CC(CC1)CCl)Cc1ccccc1.Cl
• Canonical SMILES: ClCC1CCN(C1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H16ClN.ClH/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11;/h1-5,12H,6-10H2;1H
• InChIKey: VVPADAAJTCFXMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(chloromethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 1-benzyl-3-(chloromethyl)pyrrolidine hydrochloride
• Synonyms: 1-Benzyl-3-(chloromethyl)pyrrolidine hydrochloride

Database IDs

• CAS Number: 51535-01-4
• MDL Number: MFCD08234788
• PubChem SID: 162060103
• PubChem CID: 53433580

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.5926766
• LogD (pH = 7.4): 0.9633506
• Log P: 2.644883
• Molar Refractivity: 61.4942 cm^3
• Polarizability: 23.992529 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false