2-(4-cyclohexylnaphthalen-1-yl)(3,3,3-2H3)propanenitrile

• ChemBase ID: 165115
• Molecular Formular: C19H21N
• Molecular Mass: 263.37674
• Monoisotopic Mass: 263.16739968
• SMILES: c12c(c(ccc1C(C)C#N)C1CCCCC1)cccc2
• Canonical SMILES: N#CC(c1ccc(c2c1cccc2)C1CCCCC1)C
• InChI: InChI=1S/C19H21N/c1-14(13-20)16-11-12-17(15-7-3-2-4-8-15)19-10-6-5-9-18(16)19/h5-6,9-12,14-15H,2-4,7-8H2,1H3
• InChIKey: HTYSGPGOKDXWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexylnaphthalen-1-yl)(3,3,3-^2H₃)propanenitrile
• IUPAC Traditional name: 2-(4-cyclohexylnaphthalen-1-yl)(3,3,3-^2H₃)propanenitrile
• Synonyms: 1-Cyanomethyl-2'-methyl-4-cyclohexylnaphthalene-d3

Database IDs

• CAS Number: 1217072-99-5
• PubChem SID: 162259248
• PubChem CID: 71315047

CALCULATED PROPERTIES

• Acid pKa: 14.359579
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3163953
• LogD (pH = 7.4): 5.3163953
• Log P: 5.3163953
• Molar Refractivity: 83.5612 cm^3
• Polarizability: 33.571873 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate,
• Apperance: Pale Yellow Oil

DETAILS

Toronto Research Chemicals - C981937

An intermediate in the preparation of labelled Vedaprofen