CAS 763114-26-7 2-Fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid (HCID 24811740)

기본 정보

CAS: 763114-26-7
표준 SMILES: O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: PAXLJNGPFJEKQX-UHFFFAOYSA-N
분자식: C16H11FN2O3
평균 분자량: 298.27 g/mol
단동위원소 질량: 298.07537043

이름 및 식별자

우선 이름: 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
영어명: 2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)Methyl)benzoic acid
분자식: C16H11FN2O3
분자량: 298.27

이름 및 동의어

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

이름 더 보기

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

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 78.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 22
형식 전하: 0
복잡도: 494

물리화학적 성질

녹는점: 260 · 260-264°
밀도: 1.42 · 1.42
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.19 · 3.19±0.10(Predicted)
물리적 상태: 가루
색상: 흰색에서 황백색까지
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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2916399090

화학 및 산업

응용 분야 · 2건

개요2-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.

용도2-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.