3-옥소-1,3-디하이드로이소벤조푸란-1-일포스폰산

Dimethyl (3-oxo-1,3-dihydro-2-benzofuran-1-yl)phosphonate

HCID 11118213CAS 61260-15-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COP(=O)(OC)C1OC(=O)c2ccccc21
InChIKey: KEKUNQAVGWOYDW-UHFFFAOYSA-N
분자식: C10H11O5P
평균 분자량: 242.16 g/mol
단동위원소 질량: 242.03441008

이름 및 식별자

우선 이름: Dimethyl (3-oxo-1,3-dihydro-2-benzofuran-1-yl)phosphonate
IUPAC: 3-dimethoxyphosphoryl-3H-2-benzofuran-1-one
현지명: 3-옥소-1,3-디하이드로이소벤조푸란-1-일포스폰산
영어명: 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid
분자식: C10H11O5P
분자량: 242.17

이름 및 동의어

dimethyl (3-oxo-1,3-dihydro-2-benzofuran-1-yl)phosphonateRefChem:588092964-929-161260-15-9Dimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonatedimethyl 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonate3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid3-dimethoxyphosphoryl-3H-2-benzofuran-1-oneMFCD168834763-dimethoxyphosphoryl-3H-isobenzofuran-1-one(3-Oxo-1,3-Dihydroisobenzofuran-1-yl)Phosphonic Acid Dimethyl EsterC10H11O5P

이름 더 보기

3-옥소-1,3-디하이드로이소벤조푸란-1-일포스폰산Olapali impurity 3(1,3-dihydro-3-oxo-1-isobenzofuranyl)phosphonate3-oxo-1,3-Dihydroisobenzofuran-l-ylphosphonic acidDimethyl (3-oxo-1,3 dihydro-2-benzofur-1yl)phosphonateDimethyl(3-oxo-1,3dihydroisobenzfuran-1-yl) phosphonateDimethyl (1,3-dihydro-3-oxo-1-isobenzofuranyl)phosphonate

Olapali Intermediate 1dimethyl (3-oxo-1,3-diF7Q5H4GD72SCHEMBL1689399SCHEMBL29655180Dimethyl(3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonateDTXSID60455870KEKUNQAVGWOYDW-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 61260-15-9
PubChem CID: 11118213
DTXSID: DTXSID60455870
UNII: F7Q5H4GD72
EC Number: 964-929-1
Nikkaji: J615.150G

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 61.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 321

물리화학적 성질

녹는점: 97 · 97-99℃
끓는 점: 402 · 402.0±45.0 °C(Predicted)
밀도: 1.35 · 1.35
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 고체
색상: 하얀색
InChI: InChI=1S/C10H11O5P/c1-13-16(12,14-2)10-8-6-4-3-5-7(8)9(11)15-10/h3-6,10H,1-2H3
InChIKey: KEKUNQAVGWOYDW-UHFFFAOYSA-N
SMILES: P(C1C2=C(C=CC=C2)C(=O)O1)(=O)(OC)OC

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2932990090

화학 및 산업

응용 분야 · 1건

용도Dimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonate is a reagent used in the synthesis of 4-[3-(4-Cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorobenzyl]-2H-phthalazin-1-one, an inhibitor of both PARP-1 AND PARP-2 that shows standalone activity against BRCA1-deficient breast cancer cell lines.