3-Nitrophthalic Anhydride - CAS 641-70-3
Catalog: |
BB032387 |
Product Name: |
3-Nitrophthalic Anhydride |
CAS: |
641-70-3 |
Synonyms: |
4-nitroisobenzofuran-1,3-dione; 4-nitro-2-benzofuran-1,3-dione |
IUPAC Name: | 4-nitro-2-benzofuran-1,3-dione |
Description: | An intermediate for the synthesis of a benzimidazole PARP inhibitor I (succinate salt) (ABT-472). |
Molecular Weight: | 193.11 |
Molecular Formula: | C8H3NO5 |
Canonical SMILES: | C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)OC2=O |
InChI: | InChI=1S/C8H3NO5/c10-7-4-2-1-3-5(9(12)13)6(4)8(11)14-7/h1-3H |
InChI Key: | ROFZMKDROVBLNY-UHFFFAOYSA-N |
Boiling Point: | 411.8 °C at 760 mmHg |
Melting Point: | 163-165 °C (lit.) |
Flash Point: | Not applicable |
Purity: | 98 % |
Density: | 1.687 g/cm3 |
Appearance: | Yellow hygroscopic powder |
MDL: | MFCD00005921 |
LogP: | 1.42860 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
22819190 | 20120815 | Design and synthesis of marine fungal phthalide derivatives as PPAR-γ agonists | Bioorganic & medicinal chemistry |
22091134 | 20110801 | 4-Nitro-N-phthalyl-l-tryptophan | Acta crystallographica. Section E, Structure reports online |
18313250 | 20080715 | Analytical method for determination of allylic isoprenols in rat tissues by liquid chromatography/tandem mass spectrometry following chemical derivatization with 3-nitrophtalic anhydride | Journal of pharmaceutical and biomedical analysis |
17268092 | 20070201 | Thalidomide analogs from diamines: Synthesis and evaluation as inhibitors of TNF-alpha production | Chemical & pharmaceutical bulletin |
Complexity: | 307 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 193.00112220 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 193.00112220 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 89.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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