2-Fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid

HCID 24811740

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Grundinformationen

CAS: 763114-26-7
Standard-SMILES: O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: PAXLJNGPFJEKQX-UHFFFAOYSA-N
Summenformel: C16H11FN2O3
Durchschnittliche Molmasse: 298,27 g/mol
Monoisotopische Masse: 298,07537043

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid
IUPAC: 2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acid
Englischer Name: 2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)benzoic acid
Summenformel: C16H11FN2O3
Molmasse: 298.27

Namen und Synonyme

2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid2-fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylmethyl)benzoic acidDTXSID20647416RefChem:472465DTXCID30598167800-110-6763114-26-72-Fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoic acidMFCD14636678C16H11FN2O3Olaparib Impurity A

Weitere Namen anzeigen

EOS-61877Olapali impurity 25Olaparib Acid ImpurityOlaparib Intermediate 1Olaparib intermediate 763114-26-72-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)be2-Fluoro-5-(4-oxo-3,4-dihydrophthalazin-1-ylm ethyl)benzo

Benzoic acid, 5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluoro-Olaparib impurity 1Olapali Intermediate 3SCHEMBL78452355T9GP9XQSCHEMBL29403857SCHEMBL29466162Benzoic acid, 5-[(3,4-dihydr

Datenbank-Bezeichner

CAS: 763114-26-7
PubChem CID: 24811740
DTXSID: DTXSID20647416
UNII: 355T9GP9XQ
EC Number: 800-110-6
Nikkaji: J3.210.957H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 78,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 3
Schwere Atome: 22
Formalladung: 0
Komplexität: 494

Physikochemische Eigenschaften

Schmelzpunkt: 260 · 260-264°
Dichte: 1.42 · 1.42
storage temp.: Sealed in dry,Room Temperature
pka: 3.19 · 3.19±0.10(Predicted)
Aggregatzustand: powder
Farbe: 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)
InChIKey: PAXLJNGPFJEKQX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(CC2C3=C(C=CC=C3)C(=O)NN=2)=CC=C1F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (93.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 30 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2916399090

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoic acid is a key raw material for the preparation of Olaparib. It can react with 1-cyclopropylformylpiperazine in an organic solvent under conditions involving a photocatalyst, base, sulphur hexafluoride, and light irradiation to yield Olaparib.

Verwenden2-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.