1-[2-chloro(2H4)phenyl]-7-oxabicyclo[4.1.0]heptane

• ChemBase ID: 164611
• Molecular Formular: C12H13ClO
• Molecular Mass: 208.68402
• Monoisotopic Mass: 208.06549272
• SMILES: C1CCCC2(C1O2)c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1C12CCCCC2O1
• InChI: InChI=1S/C12H13ClO/c13-10-6-2-1-5-9(10)12-8-4-3-7-11(12)14-12/h1-2,5-6,11H,3-4,7-8H2
• InChIKey: YXRFOZVDGYGPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro(^2H₄)phenyl]-7-oxabicyclo[4.1.0]heptane
• IUPAC Traditional name: 1-[2-chloro(^2H₄)phenyl]-7-oxabicyclo[4.1.0]heptane
• Synonyms: 1-(6-Chlorophenyl-2,3,4,5-d4)-7-oxabicyclo[4.1.0]heptane; 1-(6-Chlorophenyl)-7-oxabicyclo-heptane-d4

Database IDs

• CAS Number: 1336986-07-2
• PubChem SID: 162258746
• PubChem CID: 71314815

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6197798
• LogD (pH = 7.4): 3.6197798
• Log P: 3.6197798
• Molar Refractivity: 56.4339 cm^3
• Polarizability: 22.484388 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Oil

DETAILS

Toronto Research Chemicals - C379782

Used in the preparation of a labeled ketamine metabolites.

REFERENCES

• Sulake, R. Bioorg. Med. Chem. Lett. 21, 5719 (2011)