2-[chloro(2H2)methyl]-1-(2H3)methylpiperidine

• ChemBase ID: 174074
• Molecular Formular: C7H14ClN
• Molecular Mass: 147.64576
• Monoisotopic Mass: 147.08147713
• SMILES: C1CN(C(CC1)CCl)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-[chloro(^2H₂)methyl]-1-(^2H₃)methylpiperidine
• IUPAC Traditional name: 2-[chloro(^2H₂)methyl]-1-(^2H₃)methylpiperidine
• Synonyms: 1-Methyl-2-chloromethylpiperidine-d5; 2-Chloromethyl-1-methylpiperidine-d5; N-Methyl-2-piperidinemethyl-d5 Chloride

Database IDs

• PubChem SID: 164229984
• PubChem CID: 71750508

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: 16.231518 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 Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M324812

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

REFERENCES

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