2-[methoxy(naphthalen-1-yl)methylidene]propanedinitrile

• ChemBase ID: 61687
• Molecular Formular: C15H10N2O
• Molecular Mass: 234.2527
• Monoisotopic Mass: 234.07931295
• SMILES: C(=C(c1c2c(ccc1)cccc2)OC)(C#N)C#N
• Canonical SMILES: COC(=C(C#N)C#N)c1cccc2c1cccc2
• InChI: InChI=1S/C15H10N2O/c1-18-15(12(9-16)10-17)14-8-4-6-11-5-2-3-7-13(11)14/h2-8H,1H3
• InChIKey: XQWRQOZYYLGZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methoxy(naphthalen-1-yl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[methoxy(naphthalen-1-yl)methylidene]propanedinitrile
• Synonyms: 2-[methoxy(naphthalen-1-yl)methylidene]propanedinitrile; 2-(Methoxy-1-naphthalenylmethylene)propanedinitrile; 1-Naphthyl(methoxy) Propanedinitrile; 2-[Methoxy(naphthalen-1-yl)methylidene]-propanedinitrile

Database IDs

• CAS Number: 221242-71-3
• MDL Number: MFCD04116187
• PubChem SID: 162027428
• PubChem CID: 5046243

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5213177
• LogD (pH = 7.4): 2.5213177
• Log P: 2.5213177
• Molar Refractivity: 70.1865 cm^3
• Polarizability: 27.273048 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Yellow Solid
• Melting Point: 102-104°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%

DETAILS

Toronto Research Chemicals - N378650

Use for tyrosine kinase src inhibitor design.

REFERENCES

• Levitzki, A., et al.: Science, 267, 1782 (1995)
• Smith, G., et al.: J. Biol. Chem., 272, 15804 (1995)
• Peet, D., et al.: Chem. Biol., 5, 13 (1995)