Basic information
- CAS
6296-53-3- Standard SMILES
CC(=O)Nc1cccc2c1C(=O)OC2=O- InChIKey
PAUAJOABXCGLCN-UHFFFAOYSA-N- Molecular formula
- C10H7NO4
- Average molar mass
- 205.17 g/mol
- Monoisotopic mass
- 205.0375077
Names & identifiers
- Preferred name
- 3-Acetamidophthalic Anhydride
- IUPAC
- N-(1,3-dioxo-2-benzofuran-4-yl)acetamide
- English name
- 1,3-Dioxo-2-isoindolineaceticacid
- Molecular formula
- C10H7NO4
- Molecular weight
- 205.17
Names & synonyms
3-Acetamidophthalic anhydrideRefChem:496543808-040-86296-53-3N-(1,3-Dioxo-1,3-dihydroisobenzofuran-4-yl)acetamide3-Acetylaminophthalic Anhydride1,3-Dioxo-2-isoindolineaceticacidMFCD00453138N-(1,3-dioxo-2-benzofuran-4-yl)acetamide4-Acetamido-1,3-isobenzofurandioneNSC16261NSC-16261
Show more names
Apremilast inter1Apremilast Impurity 433-AcetylaMino-phthalsaeure-anhydridNSC 17048NSC 162611,3-Dioxo-2
AKOS002687661DS-7780N-(1,3-dihydro-1,3-dioxo-4-isobenzofuranyl)acetamideN-(1,3-dioxo-1,3-dihydroisobenzo[b]furan-4-yl)acetamideAcetamide, N-(1,3-dihydro-1,3-dioxo-4-isobenzofuranyl)-3-Acetamidophthalic Anhydride; 3-Acetamidophthalic anhydride; NSC 16261; NSC 17048BCP09393AcetaMide,N-(1,3-dihydro-1,3-dioxo-4-isobenzofuranyl)
Database identifiers
- CAS
6296-53-3- PubChem CID
- 226121
- DTXSID
DTXSID00978816- UNII
- JT8WAM739V
- EC Number
- 808-040-8
- Nikkaji
- J181.305F
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 72.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Melting point
- 185 · 185-186℃
- Boiling point
- 489.1 · 489.1±28.0 °C(Predicted)
- Density
- 1.512 · 1.512±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly, Sonicated), Ethyl Acetate (Slightly, Sonicated), Methanol
- form
- Solid
- pka
- 13.81 · 13.81±0.20(Predicted)
- color
- Off-White to Pale Yellow
- Stability
- Moisture Sensitive
- InChI
- InChI=1S/C10H7NO4/c1-5(12)11-7-4-2-3-6-8(7)10(14)15-9(6)13/h2-4H,1H3,(H,11,12)
- InChIKey
- PAUAJOABXCGLCN-UHFFFAOYSA-N
- SMILES
- C(NC1=CC=CC2C(=O)OC(=O)C1=2)(=O)C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2924.29.7790
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses3-Acetylaminophthalic Anhydride is used in the synthesis of Apremilast, a potent phosphodiesterase 4 and tumor necrosis Factor-α inhibitor used in the treatment of psoriatic arthritis. Also a reagent in the preparation of Tillivalline. Apremilast Impurity 2
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
宁波君龙新材料有限公司0574 88552216 19032109277 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
96 records
Compound notes
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