2-(3-(4-Nitrophenoxy)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid
Basic information
- CAS
420841-84-5- Standard SMILES
O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O- InChIKey
HFYPTENHTPNXGP-UHFFFAOYSA-N- Molecular formula
- C21H12N2O7
- Average molar mass
- 404.3 g/mol
- Monoisotopic mass
- 404.06445073
Names & identifiers
- Preferred name
- 2-(3-(4-Nitrophenoxy)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid
- IUPAC
- 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
- English name
- H2L 5765834
- Molecular formula
- C21H12N2O7
- Molecular weight
- 404.33
Names & synonyms
420841-84-5H2L 57658342-(3-(4-nitrophenoxy)phenyl)-1,3-dioxoisoindoline-5-carboxylic acid2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid64AMW7H2SKCHEMBL604677H2L-5765834MFCD011377411H-Isoindole-5-carboxylic acid, 2,3-dihydro-2-(3-(4-nitrophenoxy)phenyl)-1,3-dioxo-2,3-Dihydro-2-(3-(4-nitrophenoxy)phenyl)-1,3-dioxo-1H-isoindole-5-carboxylic acidUNII-64AMW7H2SKOprea1_676785
Show more names
H2L 5765834, 10 mM in DMSOHFYPTENHTPNXGP-UHFFFAOYSA-N2,3-Dihydro-2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxo-1H-isoindole-5-carboxylic acid1H-Isoindole-5-carboxylic acid, 2,3-dihydro-2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxo-LPL Receptor,lysophosphatidic,inhibit,Lysophospholipid Receptor,Inhibitor,LPA,receptors,acid,H2L 5765834,H-2L 5765834
orb1218040orb1305799SCHEMBL22189952SCHEMBL29794535C21H12N2O7VRA84184BDBM50304580STL508167
Database identifiers
- CAS
420841-84-5- PubChem CID
- 1365686
- ChEMBL
CHEMBL604677- UNII
- 64AMW7H2SK
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 713
Physicochemical properties
- Boiling point
- 665.8 · 665.8±65.0 °C(Predicted)
- Density
- 1.544 · 1.544±0.06 g/cm3(Predicted)
- storage temp.
- 4 °C · Store at 4°C
- solubility
- 40.43 mg/ml · <40.43mg/ml in DMSO
- pka
- 3.31 · 3.31±0.20(Predicted)
- form
- Solid
- color
- Light yellow to yellow
- FDA UNII
- 64 AMW7H2SK · 64AMW7H2SK
Chemistry & industry
Applications
UsesH2L 5765834 (cas# 420841-84-5) is a novel LPA3 antagonist which may be used in treatment of systemic sclerosis.
Related reactions
0 records
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Compound notes
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