1-(4-chlorophenyl)(2H6)cyclobutane-1-carbonitrile

• ChemBase ID: 164543
• Molecular Formular: C11H10ClN
• Molecular Mass: 191.6568
• Monoisotopic Mass: 191.05017701
• SMILES: c1(ccc(cc1)C1(CCC1)C#N)Cl
• Canonical SMILES: N#CC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2
• InChIKey: XQONXPWVIZZJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)(^2H₆)cyclobutane-1-carbonitrile
• IUPAC Traditional name: 1-(4-chlorophenyl)(^2H₆)cyclobutane-1-carbonitrile
• Synonyms: 1-(4-Chlorophenyl)cyclobutanecarbonitrile-d6; 1-(p-Chlorophenyl)cyclobutanecarbonitrile-d6; NSC 154613-d6; 1-(4-Chlorophenyl)cyclobutane-d6 Carbonitrile

Database IDs

• PubChem SID: 162258678
• PubChem CID: 46780994

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.352831
• LogD (pH = 7.4): 3.352831
• Log P: 3.352831
• Molar Refractivity: 53.024 cm^3
• Polarizability: 20.503714 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - C379512

An intermediate in the preparation of labelled Sibutramine and respective metabolites

REFERENCES

• Radhakrishna, T., et al.: J. Pharm. Biomed. Anal., 22, 627 (2000)
• Taubmann, C., et al.: Macromol. Biosci., 5, 603 (2000)