5-フルオロイサト酸水物

5-Fluoroisatoic anhydride

HCID 288560CAS 321-69-7

部分構造検索類似構造を探す

基本情報

標準SMILES: O=c1[nH]c2ccc(F)cc2c(=O)o1
InChIKey: UBKGOWGNYKVYEF-UHFFFAOYSA-N
分子式: C8H4FNO3
平均分子量: 181.12 g/mol
単同位体質量: 181.01752121

名称と識別子

優先名称: 5-Fluoroisatoic anhydride
IUPAC: 6-fluoro-1H-3,1-benzoxazine-2,4-dione
現地名: 5-フルオロイサト酸水物
英語名: 5-Fluoroisatonic anhydride
分子式: C8H4FNO3
分子量: 181.12

名称と別名

5-Fluoroisatoic anhydride6-FLUORO-2,4-DIHYDRO-1H-3,1-BENZOXAZINE-2,4-DIONEDTXSID30302241RefChem:535984DTXCID80253375640-488-8687-908-6321-69-76-fluoro-1H-benzo[d][1,3]oxazine-2,4-dione5-Fluoroisatonic anhydride6-fluoro-1H-3,1-benzoxazine-2,4-dione6-fluoro-2H-3,1-benzoxazine-2,4(1H)-dione

名称をさらに表示

5-フルオロイサト酸水物5-フルオロイサト酸無水物NSC 1498156-FLUORO ISATIN ANHYDRIDE6-Fluorobenzo[d][1,3]oxazine-2,4-dione6-fluoro-1H-3,1-benzoxazine-2,4-quinone

MFCD033007196-fluoro-2H-benzo[d][1,3]oxazine-2,4(1H)-dioneFlumazenil Impurity 155-FLUOROISATOICANHYDRIDE2H-3,1-Benzoxazine-2,4(1H)-dione, 6-fluoro-6-Fluoro-1H-benzo[d][1,3]oxazine-2,4-dione; 6-Fluoro-2H-3,1-benzoxazine-2,4(1H)-dione; 6-Fluorobenzo[d][1,3]oxazine-2,4-dione; NSC 149815;NSC149815SCHEMBL694149

データベース識別子

CAS: 321-69-7
PubChem CID: 288560
DTXSID: DTXSID30302241
EC Number: 640-488-8
Nikkaji: J1.217.702J

物性

構造計算による物性

XLogP: 1.1
極性表面積: 55.4 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 256

物理化学的性質

融点: 259 · 259-262°C
比重(密度): 1.502 · 1.502±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: soluble in DMSO
酸解離定数(Pka): 9.61 · 9.61±0.20(Predicted)
外見: powder
色: Off-white to pale yellow
InChI: InChI=1S/C8H4FNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)
InChIKey: UBKGOWGNYKVYEF-UHFFFAOYSA-N
SMILES: N1C2=CC=C(F)C=C2C(=O)OC1=O
CAS データベース: 321 · 321-69-7(CAS DataBase Reference)

化学的性質

化学的特性Dark yellow Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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

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

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

安全データ

wgk: WGK 3
hs_code: 2934999090
risk_code: 36/37/38
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用5-Fluoroisatoic Anhydride is a versatile pharmaceutical intermediate used in the preparation of insulin secretagogues, HCV polymerase inhibitors, anxiolytic agents and other bioactive compounds.

調製方法 · 1 件

製造方法5-Fluoroisatonic anhydride is prepared from 5-fluoro indole (9d) by stirring in a 4:1 mixture of DMF/H2O for 16 h at room temperature. 1 H NMR (DMSO-d6): δ11.19 (s, br., 1H), 7.36 (dd, J = 8.4, 2.6 Hz, 1H), 6.87 (dt, J = 8.4, 2.2 Hz, 1H), 6.74 (dd, J = 9.3, 2.2 Hz, 1H).