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Basic information
- CAS
486-79-3- Standard SMILES
CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O- InChIKey
NYIZXMGNIUSNKL-UHFFFAOYSA-N- Molecular formula
- C11H10O6
- Average molar mass
- 238.19 g/mol
- Monoisotopic mass
- 238.04773803
Names & identifiers
- Preferred name
- Tosiben
- IUPAC
- 2,3-diacetyloxybenzoic acid
- English name
- dipyrocetyl
- Molecular formula
- C11H10O6
- Molecular weight
- 238.19
Names & synonyms
2,3-Diacetoxybenzoic acidTosiben2,3-diacetyloxybenzoic acidRefChem:1348862,3-DABADipyrocetyl486-79-32,3-Bis(acetyloxy)benzoic acidDipirocetiloDipyrocetylumDTXSID90459762,3-Dihydroxybenzoic acid diacetate
Show more names
Dipyrocetyl, 10 mM in DMSOInhibitor,Dipyrocetyl,inhibitBenzoic acid, 2,3-bis(acetyloxy)-
PyrocatNSC-758212EF5UVE254CMovireneDipyrocetyl (INN)NCGC00095316-01DIPYROCETYL [INN]Dipyrocetyl [INN:DCF]
Database identifiers
- CAS
486-79-3- PubChem CID
- 68093
- DTXSID
DTXSID9045976- ChEMBL
CHEMBL1451173- ChEBI
CHEBI:107635- UNII
- EF5UVE254C
- EC Number
- 207-641-7
- Nikkaji
- J182.232B
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 324
Experimental & physicochemical properties
Collision Cross Section
150.06 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；138.25 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；147.86 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；151.5 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
150 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 148 · 148-150° (Rietz); mp 146-170° (Simokoriyama)
- Boiling point
- 400 · 400.0±40.0 °C(Predicted)
- Density
- 1.344 · 1.344±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- Soluble in DMSO
- form
- Solid
- pka
- 3.22 · 3.22±0.10(Predicted)
- color
- White to off-white
- FDA UNII
- 5 UVE254C · EF5UVE254C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 intraperitoneal in mouse: > 800mg/kg
Chemistry & industry
Pharmacology
ATC Code
N - Nervous system；N02 - Analgesics；N02B - Other analgesics and antipyretics；N02BA - Salicylic acid and derivatives；N02BA09 - Dipyrocetyl
QN - Nervous system；QN02 - Analgesics；QN02B - Other analgesics and antipyretics；QN02BA - Salicylic acid and derivatives；QN02BA09 - Dipyrocetyl
Applications
UsesDipyrocetyl, has shown some antiinflammatory and antiarthritic activities.
Suppliers13 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海瀚思化工有限公司18916268197 · [email protected]
上海睿升化工科技有限公司15026594951 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
ChemeGen 中国18818260767 · [email protected]
Related reactions
2 records
Compound notes
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