N-メチルイサト酸無水物

N-Methylisatoic anhydride

HCID 25160CAS 10328-92-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1c(=O)oc(=O)c2ccccc21
InChIKey: KJMRWDHBVCNLTQ-UHFFFAOYSA-N
分子式: C9H7NO3
平均分子量: 177.16 g/mol
単同位体質量: 177.04259308

概要

N-methylisatoic anhydride is a 3,1-benzoxazin-1,4-dione having an N-methyl substituent.

名称と識別子

優先名称: N-Methylisatoic anhydride
IUPAC: 1-methyl-3,1-benzoxazine-2,4-dione
現地名: N-メチルイサト酸無水物
英語名: N-methylisatoic anhydride
分子式: C9H7NO3
分子量: 177.16

名称と別名

N-Methylisatoic anhydride10328-92-4N-Methyl IA1-Methyl-2H-3,1-benzoxazine-2,4(1H)-dione2H-3,1-BENZOXAZINE-2,4(1H)-DIONE, 1-METHYL-7SWE4B4CY2NSC-76087DTXSID8065036CHEBI:59054RefChem:163844DTXCID9032793233-714-8

名称をさらに表示

N-メチルイサト酸無水物N-メチルIA1-メチル-2H-3,1-ベンゾオキサジン-2,4(1H)-ジオン1-メチル-4H-3,1-ベンゾオキサジン-2(1H),4-ジオン1-メチル-1H-3,1-ベンゾオキサジン-2,4-ジオン1-メチル-1,4-ジヒドロ-2H-3,1-ベンゾオキサジン-2,4-ジオン1-メチル-1,2-ジヒドロ-4H-3,1-ベンゾオキサジン-2,4-ジオン1-メチル-4H-3,1-ベンゾオキサジン-2,4(1H)-ジオン無水N-メチルイサト酸1-メチル-2,4-ジヒドロ-1H-3,1-ベンゾオキサジン-2,4-ジオンMIANSC439NSC 439NSC-439AKOS 226AI300638NSC 76087MIA human4-dithiinAI3 00638

1-Methyl-1H-benzo[d][1,3]oxazine-2,4-dione1-methyl-3,1-benzoxazine-2,4-dioneMFCD00006815N-Methyl-N-carboxyanthranilic anhydrideN-methylisatoic acid anhydrideMLS002693972NSC76087Methyl-N-carboxyanthranilic anhydride

データベース識別子

CAS: 10328-92-4
PubChem CID: 25160
DTXSID: DTXSID8065036
ChEMBL: CHEMBL1903371
ChEBI: CHEBI:59054
UNII: 7SWE4B4CY2
EC Number: 233-714-8
Nikkaji: J67.822H

物性

構造計算による物性

XLogP: 0.9
極性表面積: 46.6 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: 13
形式電荷: 0
複雑度: 251

物理化学的性質

融点: 165 °C · 165 °C (dec.)(lit.)
沸点: 309.06 °C · 309.06°C (rough estimate)
比重(密度): 1.3312 · 1.3312 (rough estimate)
蒸気密度: 6.1 · 6.1 (vs air)
屈折率: 1.52 · 1.5200 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: Soluble in DMSO
外見: Solid
酸解離定数(Pka): -2.24 · -2.24±0.20(Predicted)
色: White to yellow
InChI: InChI=1S/C9H7NO3/c1-10-7-5-3-2-4-6(7)8(11)13-9(10)12/h2-5H,1H3
InChIKey: KJMRWDHBVCNLTQ-UHFFFAOYSA-N
SMILES: N1(C)C2=CC=CC=C2C(=O)OC1=O
CAS データベース: 10328 · 10328-92-4(CAS DataBase Reference)
EPAの化学物質情報: 2 H-3,1-Benzoxazine-2,4 · 2H-3,1-Benzoxazine-2,4(1H)-dione, 1-methyl- (10328-92-4)

化学的性質

化学的特性brownish chunks

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 46 reports by companies from 5 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
rtecs: DM3140000
hs_code: 2934.99.4400
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
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 Information2H-3,1-Benzoxazine-2,4(1H)-dione, 1-methyl-: INACTIVE

応用分野

使用N-Methylisatoic anhydride is a 2'-OH selective acylation agent of RNAs, and is widely used for resolving secondary RNA structures using the SHAPE (Selective 2'-Hydroxyl Acylation Analyzed by Primer Extension) technology.