Basic information
- CAS
118409-60-2- Standard SMILES
N#CC(=Cc1ccc(O)c(O)c1)C(N)=S- InChIKey
ZGHQGWOETPXKLY-UHFFFAOYSA-N- Molecular formula
- C10H8N2O2S
- Average molar mass
- 220.25 g/mol
- Monoisotopic mass
- 220.03064868
Names & identifiers
- Preferred name
- 3-Amino-2-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrile
- IUPAC
- 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamide
- English name
- AG 213
- Molecular formula
- C10H8N2O2S
- Molecular weight
- 220.25
Names & synonyms
2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamideTyrphostin AG 2133-amino-2-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrileRG 50864;Tyrphostin A 473,4-Dihydroxy-alpha-cyanothiocinnamamideAG213;AG-213;AG 213RG 50864(Z)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enethioamideCBiol_002060KBioGR_000112KBioSS_000112SCHEMBL239295
Show more names
AG 213RG-50864TYRPHOSTIN 47AG-213 AG 213TYRPHOSTIN A47TYRPHOSTIN RG 50864α-cyano-3,4-dihydroxythiocinnamamide3,4-Dihydroxy-α-cyanothiocinnamamide3,4-Dihydroxybenzylidenethioacetamide
orb1702706SCHEMBL1704818SCHEMBL6520432CHEMBL1408526SCHEMBL29378969KBio2_000112KBio2_002680KBio2_005248
Database identifiers
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 332
Physicochemical properties
- Boiling point
- 474.497 · 474.497±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.512 · 1.512±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- 50 mg/mL, · DMSO: 50 mg/mL, clear, orange
- pka
- 8.944 · 8.944±0.10(predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- F
- 10 · 10
Safety & regulation
Safety data
- F
- 10
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
UsesTyrphostin 47 is a potent inhibitor of EGFR kinase activity.
Upstream & downstream products
Upstream raw materials
Suppliers7 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
韶关市启程生物科技有限公司18122215013 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
Additional notes
DefinitionChEBI: 3-amino-2-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-2-propenenitrile is a member of quinomethanes.
Related reactions
3 records
Compound notes
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