Phthalazone - CAS 119-39-1
Catalog: |
BB004490 |
Product Name: |
Phthalazone |
CAS: |
119-39-1 |
Synonyms: |
2H-phthalazin-1-one |
IUPAC Name: | 2H-phthalazin-1-one |
Description: | 1-Phthalazinone, a keto-hydro derivative of phthalazine, is a remarkable scaffold in drug discovery. |
Molecular Weight: | 146.15 |
Molecular Formula: | C8H6N2O |
Canonical SMILES: | C1=CC=C2C(=C1)C=NNC2=O |
InChI: | InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11) |
InChI Key: | IJAPPYDYQCXOEF-UHFFFAOYSA-N |
Boiling Point: | 423.4 °C at 760 mmHg |
Melting Point: | 361 to 363 °F |
Purity: | 98 % |
Density: | 1.31 g/cm3 |
Solubility: | Insoluble |
Appearance: | White to beige crystalline powder |
MDL: | MFCD00006892 |
LogP: | 0.92310 |
Vapor Pressure: | 0.00000257 [mmHg] |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
23324406 | 20130215 | Phthalazinone inhibitors of inosine-5'-monophosphate dehydrogenase from Cryptosporidium parvum | Bioorganic & medicinal chemistry letters |
22424148 | 20120412 | Fragment-based design of symmetrical bis-benzimidazoles as selective inhibitors of the trimethoprim-resistant, type II R67 dihydrofolate reductase | Journal of medicinal chemistry |
22158868 | 20120217 | Small molecule structure correctors abolish detrimental effects of apolipoprotein E4 in cultured neurons | The Journal of biological chemistry |
22297114 | 20120215 | Dual β2-adrenoceptor agonists-PDE4 inhibitors for the treatment of asthma and COPD | Bioorganic & medicinal chemistry letters |
22347673 | 20120101 | Safety and efficacy of sildenafil citrate in reversal of cerebral vasospasm: A feasibility study | Surgical neurology international |
Complexity: | 200 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 146.048012819 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 146.048012819 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 41.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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