2-(chloromethyl)-1-methylpiperidine

• ChemBase ID: 117293
• Molecular Formular: C7H14ClN
• Molecular Mass: 147.64576
• Monoisotopic Mass: 147.08147713
• SMILES: N1(C(CCl)CCCC1)C
• Canonical SMILES: ClCC1CCCCN1C
• InChI: InChI=1S/C7H14ClN/c1-9-5-3-2-4-7(9)6-8/h7H,2-6H2,1H3
• InChIKey: FGMRHGUEOYXVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-methylpiperidine
• IUPAC Traditional name: 2-(chloromethyl)-1-methylpiperidine
• Synonyms: 2-(chloromethyl)-1-methylpiperidine; 1-Methyl-2-chloromethylpiperidine; 2-Chloromethyl-1-methylpiperidine; N-Methyl-2-piperidinemethyl Chloride; 2-(Chloromethyl)-1-methylpiperidine hydrochloride

Database IDs

• CAS Number: 49665-74-9; 27483-92-7
• MDL Number: MFCD09800596; MFCD11518885
• PubChem SID: 162102027
• PubChem CID: 123517

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.0574639
• LogD (pH = 7.4): 0.70332235
• Log P: 1.7647926
• Molar Refractivity: 41.1436 cm^3
• Polarizability: 16.235746 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow Solid
• Partition Coefficient: 1.816

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%; 97%
• Salt Data: HCl

DETAILS

Toronto Research Chemicals - M324810

Reactant in the preparation of CB1 cannabinoid receptor agonists and brain imaging agents.

REFERENCES

• Deng, H. et al; J. Med. Chem. 48, 6386 (2005)