3-Acetamidophthalic acid
Basic information
- CAS
15371-06-9- Standard SMILES
CC(=O)Nc1cccc(C(=O)O)c1C(=O)O- InChIKey
ONSCGVISIRLDJQ-UHFFFAOYSA-N- Molecular formula
- C10H9NO5
- Average molar mass
- 223.18 g/mol
- Monoisotopic mass
- 223.04807239
Names & identifiers
- Preferred name
- 3-Acetamidophthalic acid
- IUPAC
- 3-acetamidophthalic acid
- English name
- 3-acetamidophthalic acid
- Molecular formula
- C10H9NO5
- Molecular weight
- 223.18
Names & synonyms
3-Acetamidophthalic acid15371-06-91,2-Benzenedicarboxylic acid, 3-(acetylamino)-I1M6HR1N6DEINECS 239-404-9APREMILAST (M18)3-Acetamido-1,2-benzenedicarboxylic acidPHTHALIC ACID, 3-ACETAMIDO-RefChem:496542239-404-93-(Acetylamino)phthalic acidMFCD00612509
Show more names
Apr-im AApremilast Imp CApste impurity 18Apster Impurity 36Apremilast Impurity BApremilast EP Impurity BApremilast impurity HS093251
3-ACETAMIDOBENZENE-1,2-DICARBOXYLIC ACIDUNII-I1M6HR1N6D3-(Acetylamino)-1,2-benzenedicarboxylic Acid; Apremilast Impurity BApremilast metabolite M18Oprea1_607739Oprea1_724758orb3181186DTXSID8065878
Database identifiers
- CAS
15371-06-9- PubChem CID
- 84885
- DTXSID
DTXSID8065878- UNII
- I1M6HR1N6D
- EC Number
- 239-404-9
- Nikkaji
- J218.410I
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 314
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Apremilast
Physicochemical properties
- Melting point
- 260 °C · 260 °C
- Boiling point
- 518.2 · 518.2±45.0 °C(Predicted)
- Density
- 1.512 · 1.512±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 2.54 · 2.54±0.10(Predicted)
- color
- Pale Yellow
- FDA UNII
- 1 M6HR1N6D · I1M6HR1N6D
- EPA Substance Registry System
- 3 · 3-(Acetylamino)phthalic acid (15371-06-9)
- Symbol(GHS)
- 7 · GHS07,GHS08
- Signal word
- Warning
- Hazard statements
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
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P261, P272, P273, P280, P302+P352, P318, P321, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- Hazard statements
- H361-H413-H341-H317-H351
- Precautionary statements
- P201-P202-P281-P308+P313-P405-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501-P201-P202-P281-P308+P313-P405-P501-P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,2-Benzenedicarboxylic acid, 3-(acetylamino)-: INACTIVE
Applications
Uses3-Acetamidophthalic Acid is an impurity of Apremilast (A729700); an oral phosphodiesterase 4 inhibitor used in the treatment of psoriatic arthritis. Apremilast EP Impurity B
Suppliers
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Compound notes
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