2,3-ジメチル-4-ニトロピリジンN-オキシド

2,3-Dimethyl-4-nitropyridine-N-oxide

HCID 148223CAS 37699-43-7

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c([N+](=O)[O-])cc[n+]([O-])c1C
InChIKey: CFMTVTYBZMKULI-UHFFFAOYSA-N
分子式: C7H8N2O3
平均分子量: 168.15 g/mol
単同位体質量: 168.05349212

名称と識別子

優先名称: 2,3-Dimethyl-4-nitropyridine-N-oxide
IUPAC: 2,3-dimethyl-4-nitro-1-oxidopyridin-1-ium
現地名: 2,3-ジメチル-4-ニトロピリジンN-オキシド
英語名: 4-Nitro-2,3-lutidine-N-oxide
分子式: C7H8N2O3
分子量: 168.15

名称と別名

37699-43-72,3-Dimethyl-4-nitropyridine 1-oxide2,3-Dimethyl-4-nitropyridine N-Oxide2,3-Dimethyl-4-nitropyridine-N-oxidePyridine, 2,3-dimethyl-4-nitro-, 1-oxide4-Nitro-2,3-lutidine N-oxide2,3-dimethyl-4-nitropyridin-1-ium-1-olate2,3-dimethyl-4-nitro-1-oxidopyridin-1-iumBRN 1569438V7T97WM6BADTXSID50191134DIMETHYL-4-NITROPYRIDINE 1-OXIDE, 2,3-

名称をさらに表示

2,3-ジメチル-4-ニトロピリジンN-オキシド2,3-ジメチル-4-ニトロピリジン1-オキシド２，３－ジメチル－４－ニトロピリジン＝１－オキシド4-ニトロ-2,3-ルチジンN-オキシド2,3-ジメチル-4-ニトロピリジン N-オキシド4-ニトロ-2,3-ルチジン N-オキシド2,3-ジメチル-4-ニトロピリジン-1-イウム-1-オラート4-NITRO-2,3-DIMETHYLPYRIDINE N-OXIDE4-Nitro-2,3-lutidineLansoprazole Impurit HLansoprazole Impurit 9ansoprazole Impurity 23Lansoprazole Impurity 374-Nitro Lutidine N-oxideLansoprazole Nitro Compound

RefChem:442494DTXCID60113625609-469-14-Nitro-2,3-lutidine-N-oxideLansoprazole Impurity 212,3-dimethyl-4-nitro-1-oxido-pyridin-1-iumMFCD00065172Lansoprazole Nitro Impurity

データベース識別子

CAS: 37699-43-7
PubChem CID: 148223
DTXSID: DTXSID50191134
UNII: V7T97WM6BA
EC Number: 609-469-1
Nikkaji: J66.597E

物性

構造計算による物性

XLogP: 0.5
極性表面積: 71.3 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: 180

物理化学的性質

融点: 94 · 94-98 °C (lit.)
沸点: 297.07 °C · 297.07°C (rough estimate)
比重(密度): 1.3722 · 1.3722 (rough estimate)
屈折率: 1.52 · 1.5200 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 粉末または結晶性粉末
酸解離定数(Pka): -1.03 · -1.03±0.10(Predicted)
色: 淡い黄色から黄色
BRN: 1569438 · 1569438
InChI: InChI=1S/C7H8N2O3/c1-5-6(2)8(10)4-3-7(5)9(11)12/h3-4H,1-2H3
InChIKey: CFMTVTYBZMKULI-UHFFFAOYSA-N
SMILES: C1(C)[N+]([O-])=CC=C([N+]([O-])=O)C=1C
CAS データベース: 37699 · 37699-43-7(CAS DataBase Reference)

化学的性質

化学的特性Yellow Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (14%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 11-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33360

Pyridine, 2,3-dimethyl-4-nitro-, 1-oxide: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (14%)

安全データ

wgk: 3
rtecs: UT2807000
ridadr: 2811
hs_code: 29333990
risk_code: 36/37/38-20/21/22
安衛法: 変異原性物質
消防法: 危-5-II
hazard_code: Xi,Xn
safety_code: 26-36
hazard_class: 6.1
packing_group: III
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

応用分野 · 3 件

用途有機合成原料。

使用Nitropyridine oxide derivative,Nitropyridine oxide derivatives show carcinogenicity and mutagenicity.

一般的な説明4-Nitro-2,3-lutidine N-oxide can undergo reduction in the presence of Titanium(III) chloride in 50% aqueous acetonitrile. N-hydroxylamine is formed as a by-product during the reduction reaction.