2-メチル-4H-3,1-ベンゾオキサジン-4-オン

Acetanthranil

HCID 68236CAS 525-76-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1nc2ccccc2c(=O)o1
InChIKey: WMQSKECCMQRJRX-UHFFFAOYSA-N
分子式: C9H7NO2
平均分子量: 161.16 g/mol
単同位体質量: 161.04767846

名称と識別子

優先名称: Acetanthranil
IUPAC: 2-methyl-3,1-benzoxazin-4-one
現地名: 2-メチル-4H-3,1-ベンゾオキサジン-4-オン
英語名: 2-Methyl-4H-3,1-benzoxazin-4-one
分子式: C9H7NO2
分子量: 161.16

名称と別名

525-76-82-Methyl-4H-3,1-benzoxazin-4-oneAcetanthranil4H-3,1-Benzoxazin-4-one, 2-methyl-2-Methyl-4-oxo-4H-3,1-benzoxazineDTXSID0049313Y938TMX1D8EINECS 208-381-7NSC 10119NSC-10119NSC-521353DTXCID5029269

名称をさらに表示

2-メチル-4H-3,1-ベンゾオキサジン-4-オンアセトアントラニル2-メチル-4H-3,1-ベンゾキサジン-4-オン2-メチル-4H-ベンゾ[D][1,3]オキサジン-4-オンNSC 521353AURORA KA-3785AcetylanthranylACETYL ANTHRANILTIMTEC-BB SBB000135

RefChem:551865208-381-7ACETYLANTHRANIL2-Methyl-4H-benzo[d][1,3]oxazin-4-one2-Methyl-3,1-benzoxaza-4-one2-methyl-3,1-benzoxazin-4-oneMFCD00047647NSC10119

データベース識別子

CAS: 525-76-8
PubChem CID: 68236
DTXSID: DTXSID0049313
ChEMBL: CHEMBL343202
UNII: Y938TMX1D8
EC Number: 208-381-7
Nikkaji: J11.720J

物性

構造計算による物性

XLogP: 1.3
極性表面積: 38.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 235

物理化学的性質

融点: 79 · 79-82 °C(lit.)
沸点: 144 · 144-145 °C(Press: 12 Torr)
比重(密度): 1.25 · 1.25±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 2.84 · 2.84±0.20(Predicted)
InChI: InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3
InChIKey: WMQSKECCMQRJRX-UHFFFAOYSA-N
SMILES: N1C2=CC=CC=C2C(=O)OC=1C
EPAの化学物質情報: 4 H-3,1-Benzoxazin-4-one, · 4H-3,1-Benzoxazin-4-one, 2-methyl- (525-76-8)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 40 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information4H-3,1-Benzoxazin-4-one, 2-methyl-: INACTIVE

応用分野 · 1 件

使用2-Methyl-4H-3,1-benzoxazin-4-one is a synthetic antimicrobial agent. It belongs to the quinazolinone class of drugs. It has been shown to be effective against Staphylococcus aureus and other bacteria. Quinazolinones are potent inhibitors of bacterial growth and have been used successfully in the treatment of tuberculosis and other infectious diseases. 2-Methyl-4H-3,1-benzoxazin-4-one has also been shown to inhibit the growth of some Gram-negative bacteria, such as Salmonella typhi and Escherichia coli.