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

• ChemBase ID: 105679
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: Oc1c(O)cc(cc1)/C=C(\C#N)/C(=O)NCCCc1ccccc1
• Canonical SMILES: N#C/C(=C\c1ccc(c(c1)O)O)/C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)
• InChIKey: GSQOBTOAOGXIFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
• IUPAC Traditional name: 2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
• Synonyms: AG-555; N-(3-Phenylpropyl)-3,4-dihydroxy-α-cyanocinnamide; TYRPHOSTIN B46

Database IDs

• CAS Number: 122520-85-8
• PubChem SID: 162092956
• PubChem CID: 5328770

CALCULATED PROPERTIES

• Acid pKa: 8.392876
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.2147026
• LogD (pH = 7.4): 3.1737254
• Log P: 3.2152507
• Molar Refractivity: 92.7628 cm^3
• Polarizability: 34.90017 Å^3
• Polar Surface Area: 93.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Protect from light

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02193731

Purity: >99%
A protein tyrosine kinase inhibitor.