インダゾール-6-カルボン酸メチル

methyl 1H-indazole-6-carboxylate

HCID 286535CAS 170487-40-8

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1ccc2cn[nH]c2c1
InChIKey: TUSICEWIXLMXEY-UHFFFAOYSA-N
分子式: C9H8N2O2
平均分子量: 176.17 g/mol
単同位体質量: 176.0585775

名称と識別子

優先名称: methyl 1H-indazole-6-carboxylate
IUPAC: methyl 1H-indazole-6-carboxylate
現地名: インダゾール-6-カルボン酸メチル
英語名: Methyl 1H-indazole-6-carboxylate
分子式: C9H8N2O2
分子量: 176.17

名称と別名

methyl 1h-indazole-6-carboxylate170487-40-8DTXSID20301622RefChem:812814DTXCID70252756681-410-21H-Indazole-6-carboxylic acid methyl esterMethyl indazole-6-carboxylateMFCD073716126-(1H)Indazole carboxylic acid methyl esterIndazole-6-carboxylic acid methyl esterMLS002920644

名称をさらに表示

インダゾール-6-カルボン酸メチル1H-インダゾール-6-カルボン酸メチル1H-indazole-6-carboxylateMethyl indazole-6-carboxy...Methyl 1H-indazol-6-carboxylate1H-Indazole-6-carboxylic acid methyl131H-Indazole-6-carboxylic acid methyl ester

1H-Indazole-6-carboxylic acid, methyl esterNSC1449922H-Indazole-6-carboxylic acid methyl estermethyl indazole-6carboxylateSCHEMBL347171methyl1h-indazole-6-carboxylateSCHEMBL21730148SCHEMBL29643878

データベース識別子

CAS: 170487-40-8
PubChem CID: 286535
DTXSID: DTXSID20301622
EC Number: 681-410-2

物性

構造計算による物性

XLogP: 2.1
極性表面積: 55 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 208

物理化学的性質

融点: 142 · 142-144℃
沸点: 345.2 · 345.2±15.0 °C(Predicted)
比重(密度): 1.324 · 1.324±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 12.43 · 12.43±0.40(Predicted)
色: White to Light yellow to Light orange
水溶解度: 水に溶ける。
InChI: InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-5-10-11-8(7)4-6/h2-5H,1H3,(H,10,11)
InChIKey: TUSICEWIXLMXEY-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(C(OC)=O)=C2)C=N1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 6 reports by companies from 3 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 CategoriesAcute Tox. 4 (16.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 2933998090

化学と産業

応用分野

使用Methyl 1H-indazole-6-carboxylateis used in organic synthesis.

上流・下流製品情報

上流原料

下流製品

methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-6-carboxylate 1-メチル-1H-インダゾール-6-カルボン酸メチルエステル 1-BOC-6-(ヒドロキシメチル)-1H-インダゾール

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