2,4-ジメチル-5-チアゾールカルボン酸エチル

Ethyl 2,4-dimethylthiazole-5-carboxylate

HCID 603810

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 7210-77-7
標準SMILES: CCOC(=O)c1sc(C)nc1C
InChIKey: BXOIIRQIGYJTTB-UHFFFAOYSA-N
分子式: C8H11NO2S
平均分子量: 185.25 g/mol
単同位体質量: 185.05104959

名称と識別子

優先名称: Ethyl 2,4-dimethylthiazole-5-carboxylate
IUPAC: ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
現地名: 2,4-ジメチル-5-チアゾールカルボン酸エチル
英語名: Ethyl 2,4-dimethylthiazole-5-carboxylate
分子式: C8H11NO2S
分子量: 185.24

名称と別名

ethyl 2,4-dimethylthiazole-5-carboxylate7210-77-7Ethyl 2,4-dimethyl-1,3-thiazole-5-carboxylateMFCD000528745-Thiazolecarboxylic acid, 2,4-dimethyl-, ethyl esterethyl-2,4-dimethyl-Thiazole-5-CarboxylateAKOS002350028PD021458TS-02581EN300-64325Ethyl 2,4-dimethylthiazole-5-carboxylate, 97%Z48850645

名称をさらに表示

2,4-ジメチル-5-チアゾールカルボン酸エチル2,4-ジメチルチアゾール-5-カルボン酸エチルエチル 2,4-ジメチル-1,3-チアゾール-5-カルボキシラートST5197455AURORA 13796ZINC00120231ETHYL 2,4-DIMEBUTTPARK 75\12-25RARECHEM AL BI 1354Febuxostat related Compound 3Ethyl 2,4-dimethyl-5-thiazolecarboxylateETHYL 2,4-DIMETHYL-THIAZOL-5-YL-CARBOXYLATE

BB 02381532,4-Dimethyl-thiazole-5-carboxylic acid ethyl esterSCHEMBL2498385ethyl 2,4-dimethylthiazole-5-DTXSID70345334ALBB-027645SBB059582STK417951

データベース識別子

CAS: 7210-77-7
PubChem CID: 603810
DTXSID: DTXSID70345334
EC Number: 156-394-0
Nikkaji: J40.171D

物性

構造計算による物性

XLogP: 2.3
極性表面積: 67.4 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 174

物理化学的性質

融点: 46 · 46-50 °C
沸点: 254.3 · 254.3±20.0 °C(Predicted)
比重(密度): 1.164 · 1.164±0.06 g/cm3(Predicted)
闪点: 110 ℃ · >110℃
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 20 mg/ml; Ethanol: 50 mg/ml; Ethanol:PBS (pH 7.2) (1:10): 0.1 mg/ml
外見: A crystalline solid
酸解離定数(Pka): 2.29 · 2.29±0.10(Predicted)
色: Off-white to light brown
InChI: 1S/C8H11NO2S/c1-4-11-8(10)7-5(2)9-6(3)12-7/h4H2,1-3H3
InChIKey: BXOIIRQIGYJTTB-UHFFFAOYSA-N
SMILES: CCOC(=O)c1sc(C)nc1C
CAS データベース: 7210 · 7210-77-7(CAS DataBase Reference)

化学的性質

化学的特性off-white to yellow powder or chunks

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29341000
risk_code: 36/37/38
safety_code: 24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

説明ethyl-2,4-dimethyl-Thiazole-5-carboxylate is a highly functionalized and biased thiazole used for drug discovery. It is used as a heterocyclic building block to specifically modify lead compounds.