2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid - CAS 763114-26-7
Catalog: |
BB035549 |
Product Name: |
2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid |
CAS: |
763114-26-7 |
Synonyms: |
2-fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic acid; 5-[(3,4-Dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoic Acid |
IUPAC Name: | 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid |
Description: | 2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid is an impurity of olaparib, which selectively binds and inhibits PARP, inhibiting PARP-mediated repair of single-strand DNA breaks. |
Molecular Weight: | 298.27 |
Molecular Formula: | C16H11FN2O3 |
Canonical SMILES: | C1=CC=C2C(=C1)C(=NNC2=O)CC3=CC(=C(C=C3)F)C(=O)O |
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) |
InChI Key: | PAXLJNGPFJEKQX-UHFFFAOYSA-N |
Density: | 1.4±0.1 g/cm3 |
LogP: | 2.76350 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-113234024-A | Novel preparation method of olapari | 20210520 |
CN-113024516-A | Double-target PARP/EZH2 inhibitor, preparation method and application | 20210329 |
CN-112624981-A | Preparation method of 2-fluoro-5- [ (4-oxo-3H-2, 3-diazanaphthyl) methyl ] benzoic acid | 20210309 |
CN-112624981-B | Preparation method of 2-fluoro-5- [ (4-oxo-3H-2, 3-diazanaphthyl) methyl ] benzoic acid | 20210309 |
CN-113045582-A | PARP-1/PI3K double-target inhibitor or pharmaceutically acceptable salt thereof, and preparation method and application thereof | 20210205 |
Complexity: | 494 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 298.07537038 |
Formal Charge: | 0 |
Heavy Atom Count: | 22 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 298.07537038 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 78.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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