3-ピリジンカルボキサミドオキシム

N-Hydroxynicotinimidamide

HCID 308113CAS 1594-58-7

部分構造検索類似構造を探す

基本情報

標準SMILES: NC(=NO)c1cccnc1
InChIKey: AQBMQGDKWIPBRF-UHFFFAOYSA-N
分子式: C6H7N3O
平均分子量: 137.14 g/mol
単同位体質量: 137.05891186

名称と識別子

優先名称: N-Hydroxynicotinimidamide
IUPAC: N'-hydroxypyridine-3-carboximidamide
現地名: 3-ピリジンカルボキサミドオキシム
英語名: 3-Pyridylamidoxime
分子式: C6H7N3O
分子量: 137.14

名称と別名

1594-58-7N-Hydroxynicotinimidamide3-PyridylamidoximeN-hydroxypyridine-3-carboximidamideN'-Hydroxy-3-pyridinecarboximidamideN'-hydroxynicotinimidamideNicotinamidoximeNicotinamide oxime1217433-56-1MFCD00125875N-Hydroxynicotinamidinen-hydroxy-nicotinamidine

名称をさらに表示

3-ピリジンカルボキサミドオキシム3-ピリジルアミドキシムニコチンアミドオキシム3-ピリジルアミドオキシムピリジン-3-アミドオキシムN'-ヒドロキシピリジン-3-カルボキシイミドアミドピリジン-3-カルボキサミドオキシムAKOS B030080BUTTPARK 33\04-45RARECHEM BG FB 0128Pyridine-3-amidoxime3-Pyridylamide oximePyridin-3-ylamidoxime3-Pyridylamidoxime 98%

Pyridine-3-carboxamide oxime3-pyridinamidoxime3-PyridinecarboxamidoximeN-hydroxy-nicotinimidamide(E)-N-hydroxynicotinimidamide(Z)-N-hydroxynicotinimidamideSCHEMBL283481SCHEMBL283482

データベース識別子

CAS: 1594-58-7
PubChem CID: 308113
EC Number: 625-116-4

物性

構造計算による物性

XLogP: -0.1
極性表面積: 71.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 135

物理化学的性質

融点: 130 · 130-135 °C (lit.)
沸点: 278.2 · 278.2±32.0 °C(Predicted)
比重(密度): 1.31 · 1.31±0.1 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: 25 mg/ml; · DMF: 25 mg/ml; DMSO: 15 mg/ml; Ethanol: 3 mg/ml; PBS (pH 7.2): 1.5 mg/ml
外見: powder to crystal
酸解離定数(Pka): 13.22 · 13.22±0.50(Predicted)
色: White to Light yellow
InChI: InChI=1S/C6H7N3O/c7-6(9-10)5-2-1-3-8-4-5/h1-4,10H,(H2,7,9)
InChIKey: AQBMQGDKWIPBRF-UHFFFAOYSA-N
SMILES: C1=NC=CC=C1C(NO)=N
CAS データベース: 1594 · 1594-58-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.8%)

安全データ

wgk: 3
hs_code: 29333990
risk_code: 36/37/38-34
hazard_code: Xi,C
safety_code: 26-36-37/39-36/37/39
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

応用分野

使用3-Pyridylamidoxime may be used in the synthesis of 3-(3-pyridyl)-5-trichloromethyl-1,2,4-oxadiazole.

一般的な説明3-Pyridylamidoxime (pyridine-3-amidoxime, Py-3-AO) can be synthesized from the reaction between hydroxylamine hydrochloride, sodium hydroxide and 3-cyanopyridine (dissolved in ethanol).