2-(4-cyclohexylnaphthalen-1-yl)acetonitrile

• ChemBase ID: 165113
• Molecular Formular: C18H19N
• Molecular Mass: 249.35016
• Monoisotopic Mass: 249.15174961
• SMILES: c12c(c(ccc1CC#N)C1CCCCC1)cccc2
• Canonical SMILES: N#CCc1ccc(c2c1cccc2)C1CCCCC1
• InChI: InChI=1S/C18H19N/c19-13-12-15-10-11-17(14-6-2-1-3-7-14)18-9-5-4-8-16(15)18/h4-5,8-11,14H,1-3,6-7,12H2
• InChIKey: ZYWCDYMAGYWNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclohexylnaphthalen-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-cyclohexylnaphthalen-1-yl)acetonitrile
• Synonyms: 4-Cyclohexyl-1-naphthaleneacetonitrile; 1-Cyanomethyl-4-cyclohexylnaphthalene

Database IDs

• CAS Number: 71109-05-2
• PubChem SID: 162259246
• PubChem CID: 23346483

CALCULATED PROPERTIES

• Acid pKa: 13.966969
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.773409
• LogD (pH = 7.4): 4.773409
• Log P: 4.773409
• Molar Refractivity: 78.9867 cm^3
• Polarizability: 31.7253 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol,
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - C981925

An intermediate in the preparation of Vedaprofen