1-エチル-3-メチルピラゾール-5-カルボン酸

1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid

HCID 2743794

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 50920-65-5
標準SMILES: CCn1nc(C)cc1C(=O)O
InChIKey: VFMGOJUUTAPPDA-UHFFFAOYSA-N
分子式: C7H10N2O2
平均分子量: 154.17 g/mol
単同位体質量: 154.07422756

名称と識別子

優先名称: 1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid
IUPAC: 2-ethyl-5-methylpyrazole-3-carboxylic acid
現地名: 1-エチル-3-メチルピラゾール-5-カルボン酸
英語名: 1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid
分子式: C7H10N2O2
分子量: 154.17

名称と別名

1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid50920-65-5DTXSID90372501RefChem:230299DTXCID90323533624-744-62-ethyl-5-methylpyrazole-3-carboxylic acid1-Ethyl-3-methylpyrazole-5-carboxylic acidMFCD001561471H-Pyrazole-5-carboxylic acid, 1-ethyl-3-methyl-2-ethyl-5-methyl-2h-pyrazole-3-carboxylic acid2-Ethyl-5-methyl-pyrazole-3-carboxylic acid

名称をさらに表示

1-エチル-3-メチルピラゾール-5-カルボン酸1-エチル-3-メチル-1H-ピラゾール-5-カルボン酸AKOS PAO-0004BUTTPARK 37\06-99TIMTEC-BB SBB0054364,4''-dimethyl-2,2''-dipyridyl4,4''-dimethyl-2,2''-dipyridylEthylmethylpyrazolecarboxylicacid1-Ethyl-3-methylpyrazole-5-carboxylic2-ethyl-5-methyl-3-pyrazolecarboxylate2-ethyl-5-methylpyrazole-3-carboxylicaci

SPB 01840STK346771FS-1496CS-0040900E12281-Ethyl-3-methyl-1H-pyrazole-5-carboxylic acid, 97%Maybridge1_008579AMY12288

データベース識別子

CAS: 50920-65-5
PubChem CID: 2743794
DTXSID: DTXSID90372501
EC Number: 624-744-6

物性

構造計算による物性

XLogP: 0.8
極性表面積: 55.1 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: 11
形式電荷: 0
複雑度: 161

物理化学的性質

融点: 130 °C · 130 °C
沸点: 308.5 · 308.5±22.0 °C(Predicted)
比重(密度): 1.23 · 1.23±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 3.27 · 3.27±0.10(Predicted)
色: White to Light yellow
InChI: InChI=1S/C7H10N2O2/c1-3-9-6(7(10)11)4-5(2)8-9/h4H,3H2,1-2H3,(H,10,11)
InChIKey: VFMGOJUUTAPPDA-UHFFFAOYSA-N
SMILES: N1(CC)C(C(O)=O)=CC(C)=N1
CAS データベース: 50920 · 50920-65-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (93.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 6 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 CategoriesAcute Tox. 4 (93.2%)

安全データ

wgk: 3
rtecs: UQ6407500
hs_code: 2933199090
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用1-Ethyl-3-methyl-1H-pyrazole-5-carboxylic Acid is a reagent used in the synthesis of new class of 2-phenylhydrazinylidene derivatives as antivirulence agents that inhibits staphylococcus aureus biofilm formation.