2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)benzoic acid
- CAS NO.:763114-26-7
- Empirical Formula: C16H11FN2O3
- Molecular Weight: 298.27
- MDL number: MFCD14636678
- EINECS: 800-110-6
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-04-15 15:30:59
What is 2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)benzoic acid?
The Uses of 2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)benzoic acid
2-Fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic Acid is an intermediate used in the synthesis of phthalazinone scaffolds that are potent inhibitors of poly(ADP-ribose) polymerase, and also in the design of isocorydine derivatives with anticancer effect.
What are the applications of Application
2-Fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic Acid is an intermediate in the synthesis of olaparib. Olaparib is a PARP polymerase inhibitor.
Synthesis
Compound 3 (2.6g, 0.011mol)And 2-fluoro-5-formylbenzoic acid (2.1g, 0.012mol)Dissolved in anhydrous tetrahydrofuran (25ml), cooled to 0 ,Slowly add triethylamine (1.0ml, 0.007mol) dropwise, then warm up to room temperature for 5h, then slowly raise the temperature to 70 , add hydrazine hydrate (5.1ml, 0.107mol) for 3h, and drop to room temperature , Add appropriate amount of hydrochloric acid (2mol / L) to adjust the pH to acidic, no longer precipitate solids. Filter with suction, wash the product with water and ethyl acetate, and dry to obtain a yellow solid (1.9g, yield 83%)
Properties of 2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)benzoic acid
Density | 1.42 |
storage temp. | Sealed in dry,Room Temperature |
pka | 3.19±0.10(Predicted) |
color | White to off-white |
InChI | InChI=1S/C16H11FN2O3/c17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14/h1-7H,8H2,(H,19,20)(H,21,22) |
Safety information for 2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)benzoic acid
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P280:Wear protective gloves/protective clothing/eye protection/face protection. |
Computed Descriptors for 2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)benzoic acid
InChIKey | PAXLJNGPFJEKQX-UHFFFAOYSA-N |
SMILES | C(O)(=O)C1=CC(CC2C3=C(C=CC=C3)C(=O)NN=2)=CC=C1F |
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