5-硝基吲唑 (HCID 21501)

名称与标识

首选名称: 5-Nitroindazole
IUPAC: 5-nitro-1H-indazole
中文名: 5-硝基吲唑
英文名: 5-Nitroindazole
分子式: C7H5N3O2
分子量: 163.13

名称与别名

5-Nitroindazole5-Nitro-1H-indazole5401-94-51H-INDAZOLE, 5-NITRO-DTXSID5049316235Y7P37ZDNSC-5032DTXCID4029272RefChem:103267226-451-55-nitro-1H-indazol5-nitro-2H-indazole

展开更多名称

5-硝基吲唑5-硝基-1H-吲哚5-硝基-1H-吲唑5-硝基吲唑, 98+%5-硝基-1H-吲唑 10G5-硝基-1H-1,2-二氮杂茚5-硝基-1H-吲唑, 98+%5-硝基吲唑 5401-94-54-羟基-6,14-二甲氧基喹啉5-硝基吲唑5-Nitroindazole3-(METHYLAMINO)-1-PHENYLPROPAN-1-OLN-METHYL-3-HYDROXY-3-PHENYL PROPYLAMINE3-METHYLAMINO-1-PHENYLPROPANOL5-Nitroindazol5-Nitroindazoles5-Nitroindazole>1H-Indazole,5-nitro-

MFCD000056935-nitro-indazoleCHEMBL1653725-NITRO-1H-BENZOPYRAZOLE65750-01-85NICCRIS 4134NSC 5032

数据库标识

CAS: 5401-94-5
PubChem CID: 21501
DTXSID: DTXSID5049316
ChEMBL: CHEMBL165372
UNII: 235Y7P37ZD
EC Number: 226-451-5
Nikkaji: J2.232B

性质

结构计算性质

XLogP: 2
极性表面积: 74.5 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 0
重原子: 12
形式电荷: 0
复杂度: 192

实验与物化性质

Chemical ClassesNitrogen Compounds -> Other Nitrogen Rings

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Solubility14.2 [ug/mL] (The mean of the results at pH 7.4)

Vapor Pressure0.0000128 [mmHg]

Physical DescriptionYellow odorless powder; [Eastman Kodak MSDS]

物理化学性质

熔点: 207 °C · 207 °C
沸点: 383.3 · 383.3±15.0 °C(Predicted)
密度: 1.525 · 1.525±0.06 g/cm3(Predicted)
储存条件: Sealed in dry,Room Temperature
酸度系数(pKa): 11.71 · 11.71±0.40(Predicted)
形态: powder to crystal
颜色: White to Light red to Green
BRN: 7936 · 7936
InChI: InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)
InChIKey: WSGURAYTCUVDQL-UHFFFAOYSA-N
SMILES: N1C2=C(C=C([N+]([O-])=O)C=C2)C=N1
CAS 数据库: 5401 · 5401-94-5(CAS DataBase Reference)
EPA化学物质信息: 5 · 5-Nitroindazole (5401-94-5)

化学性质

淡黄色针状结晶

安全与法规

GHS分类

GHS Classification · 5 条

This chemical does not meet GHS hazard criteria for 2% (1 of 50) of reports.

Warning

H302 (88%): 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 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Regulatory Information · 2 条

Chemical: 1H-Indazole, 5-nitro-

1H-Indazole, 5-nitro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause transient irritation; NOAEL for 12-day oral study of rats = 81 mg/kg/day; [Eastman Kodak MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (88%)

安全数据

wgk: 2
tsca: TSCA listed
RTECS号: NK7962000
hazard_note: Irritant
安全说明: 26-36/37/39
海关编码: 29339990
危险品标志: Xn,Xi
危险类别码: 22-36/37/38-68-36-20/21/22

化学与工业

用途与制造

UsesPossesses antifungal activity; [REPROTOX]

General Manufacturing Information1H-Indazole, 5-nitro-: ACTIVE

应用领域 · 3 条

应用5-硝基吲唑可作为有机合成中间体和医药中间体，用于实验室研发过程和医药化工的合成。

用途用作感光化学品

用途有机合成中间体。

制备方法

生产方法将55g2-氨基-5-硝基甲苯溶于2.5L冰乙酸，冷却，加入25g亚硝酸钠和60ml水配成的溶液，反应温度不超过25℃。将生成的黄色沉淀滤除，反应液放置3d后进行减压浓缩，剩余物用200ml水搅糊状，过滤，滤饼用冷水洗涤，干燥，用甲醇重结晶，得42-47g5-硝基吲唑，收率72%-80%。

上下游产品信息

上游原料

4-硝基-2-甲苯胺 5-氨基吲唑 5-硝基-1H-吲唑-1-羧酸叔丁酯 2-氟-5-硝基苯甲醛吲唑 5-硝基水杨醛 N,N-二甲基甲酰胺水合肼

下游产品

1H-吲唑-5-醇 1-BOC-5-氨基-1H-吲唑 5-氨基-1-甲基-1H-吲唑 3-苯基-1H-吲唑-5-胺 5-碘-1H-吲唑 1-(哌啶-4-基)-1H-吲唑-5-胺

试剂价格

N0398 · 25G: 5-硝基吲唑5-Nitroindazole — 70元
A13478 · 25g: 5-硝基-1H-吲唑, 98+%5-Nitro-1H-indazole, 98+% — 204元

供应商50 家

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

山东轩德医药科技有限公司18866891188 · [email protected]

关联笔记

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5-硝基吲唑

基本信息