3-[3-[(1,3-Benzothiazol-2-ylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide

Base Information

• Chemical Name: 3-[3-[(1,3-Benzothiazol-2-ylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide
• CAS No.: 149092-50-2
• Molecular Formula: C19H15N3O3S2
• Molecular Weight: 397.47
• DSSTox Substance ID: DTXSID201017143
• Wikidata: Q27163924
• Mol file: 149092-50-2.mol

Synonyms:Tyrphostin AG-825;KBioGR_000522;KBioSS_000522;SCHEMBL1704700;KBio2_000522;KBio2_003090;KBio2_005658;KBio3_000943;KBio3_000944;Bio2_000431;Bio2_000911;DTXSID201017143;HMS3268E11;FT-0697721;Q27163924;3-[3-[(1,3-benzothiazol-2-ylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide

Chemical Property of 3-[3-[(1,3-Benzothiazol-2-ylthio)methyl]-4-hydroxy-5-methoxyphenyl]-2-cyano-2-propenamide

Chemical Property:

• Appearance/Colour: Yellow solid
• Vapor Pressure: 1.24E-19mmHg at 25°C
• Refractive Index: 1.732
• Boiling Point: 689.267 °C at 760 mmHg
• Flash Point: 370.655 °C
• PSA: 162.77000
• Density: 1.482 g/cm³
• LogP: 4.39538
• Storage Temp.: −20°C
• Sensitive.: Light Sensitive
• Solubility.: DMSO: soluble
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 397.05548370
• Heavy Atom Count: 27
• Complexity: 621

Purity/Quality:

99% ^*data from raw suppliers

AG 825 ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)C=C(C#N)C(=O)N
• Uses: A selective ErbB2 inhibitor AG 825 is a selective ErbB2 (Neu) inhibitor and apoptosis inducer.