2-[(4-methoxyphenyl)methylidene]propanedinitrile

• ChemBase ID: 105105
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: COc1ccc(cc1)C=C(C#N)C#N
• Canonical SMILES: COc1ccc(cc1)C=C(C#N)C#N
• InChI: InChI=1S/C11H8N2O/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-6H,1H3
• InChIKey: UOHFCPXBKJPCAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methylidene]propanedinitrile
• Synonyms: (4-Methoxybenzylidene)malononitrile; Tyrphostin 1; TYRPHOSTIN A1

Database IDs

• CAS Number: 2826-26-8
• MDL Number: MFCD00019787
• PubChem SID: 24278751; 162091973
• PubChem CID: 2063

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0148892
• LogD (pH = 7.4): 2.0148892
• Log P: 2.0148892
• Molar Refractivity: 53.556 cm^3
• Polarizability: 19.721043 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... EGFR(1956)

Product Information

• Purity: >99%; ≥98%
• Potency: >1250 μM IC50 (negative control)

DETAILS

MP Biomedicals - 02158818

Purity: >99%
An inactive tyrphostin which may be used as a negative control in tyrosine kinase inhibition assays^1 .

Sigma Aldrich - T7040

Biochem/physiol Actions
EGFR tyrosine kinase inhibitor.

REFERENCES

• Gazit, A., et al., J. Med. Chem. , 32 : 2344, (1989).