2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide

• ChemBase ID: 105293
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: NC(=O)/C(=C\c1cc(O)c(O)cc1)/C#N
• Canonical SMILES: N#C/C(=C/c1ccc(c(c1)O)O)/C(=O)N
• InChI: InChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)
• InChIKey: USOXQZNJFMKTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
• IUPAC Traditional name: 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
• Synonyms: 3,4-Dihydroxy-α-cyanocinnamide; TYRPHOSTIN A46

Database IDs

• CAS Number: 122520-85-8
• PubChem SID: 162092381
• PubChem CID: 6932403

CALCULATED PROPERTIES

• Acid pKa: 8.387678
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.53341293
• LogD (pH = 7.4): 0.49938565
• Log P: 0.53387165
• Molar Refractivity: 53.8975 cm^3
• Polarizability: 19.831593 Å^3
• Polar Surface Area: 107.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Protect from light

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02159678

Purity: 99%
Inhibitor of EGF receptor tyrosine kinase activity.