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

HCID 11118213

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基本情報

CAS: 61260-15-9
標準SMILES: COP(=O)(OC)C1OC(=O)c2ccccc21
InChIKey: KEKUNQAVGWOYDW-UHFFFAOYSA-N
分子式: C10H11O5P
平均分子量: 242.16 g/mol
単同位体質量: 242.03441008

名称と識別子

優先名称: Dimethyl (3-oxo-1,3-dihydro-2-benzofuran-1-yl)phosphonate
IUPAC: 3-dimethoxyphosphoryl-3H-2-benzofuran-1-one
英語名: 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid
分子式: C10H11O5P
分子量: 242.17

名称と別名

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

名称をさらに表示

Olapali 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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.4
極性表面積: 61.8 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 16
形式電荷: 0
複雑度: 321

物理化学的性質

融点: 97 · 97-99℃
沸点: 402 · 402.0±45.0 °C(Predicted)
比重(密度): 1.35 · 1.35
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
色: White
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

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2932990090

化学と産業

応用分野 · 1 件

使用Dimethyl (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.