2-アミノ-4-メチルチオフェン-3-カルボン酸エチル

Ethyl 2-amino-4-methylthiophene-3-carboxylate

HCID 521132CAS 43088-42-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1c(C)csc1N
InChIKey: ILYCZKOBLRJJSW-UHFFFAOYSA-N
分子式: C8H11NO2S
平均分子量: 185.25 g/mol
単同位体質量: 185.05104977

名称と識別子

優先名称: Ethyl 2-amino-4-methylthiophene-3-carboxylate
IUPAC: ethyl 2-amino-4-methylthiophene-3-carboxylate
現地名: 2-アミノ-4-メチルチオフェン-3-カルボン酸エチル
英語名: ETHYL 2-AMINO-4-METHYLTHIOPHENE-3-CARBOXYLATE
分子式: C8H11NO2S
分子量: 185.24

名称と別名

Ethyl 2-amino-4-methylthiophene-3-carboxylate43088-42-2DTXSID00334559RefChem:138567DTXCID10285649674-825-5ILYCZKOBLRJJSW-UHFFFAOYSA-NMFCD000516693-Thiophenecarboxylic acid, 2-amino-4-methyl-, ethyl esterEthyl 2-amino-4-methyl-3-thiophenecarboxylate2-Amino-4-methylthiophene-3-carboxylic acid ethyl ester2-amino-4-methyl-thiophene-3-carboxylic acid ethyl ester

名称をさらに表示

2-アミノ-4-メチルチオフェン-3-カルボン酸エチル2‐アミノ‐4‐メチルチオフェン‐3‐カルボン酸エチルエチル 2-アミノ-4-メチルチオフェン-3-カルボキシラート2-aMino-4-Methylthiophene-3-carboxylatemethyl 2-amino-4-methylthiophene-3-carboxylateBUTTPARK 29\08-492-Amino-3-(ethoxycarbonyl)-4-methylthiophenethyl 2-amino-4-methylthiophene-3-carboxylateEethyl 2-amino-4-methylthiophene-3-carboxylate2-aMino-5-ethyl-4-Methylthiophene-3-carboxylateEthyl 2-Amino-4-methylthiophene-3-carboxylate >

ethyl2-amino-4-methylthiophene-3-carboxylateEthyl 2-amino-4-methyl-thiophene-3-carboxylateMaybridge1_003755SCHEMBL162443orb3031356HMS552C15Fr12526ALBB-012629

データベース識別子

CAS: 43088-42-2
PubChem CID: 521132
DTXSID: DTXSID00334559
EC Number: 674-825-5
Nikkaji: J3.432.869B

物性

構造計算による物性

XLogP: 2.4
極性表面積: 80.6 Å²
水素結合供与体数: 1
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: 80 °C · 80 °C
沸点: 279 ℃ · 279℃
比重(密度): 1.219 · 1.219
闪点: 123 ℃ · 123℃
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
水溶解度: Soluble in water
外見: powder to crystal
酸解離定数(Pka): 0.24 · 0.24±0.10(Predicted)
色: Light yellow to Yellow to Orange
BRN: 1366073 · 1366073
InChI: InChI=1S/C8H11NO2S/c1-3-11-8(10)6-5(2)4-12-7(6)9/h4H,3,9H2,1-2H3
InChIKey: ILYCZKOBLRJJSW-UHFFFAOYSA-N
SMILES: C1(N)SC=C(C)C=1C(OCC)=O
CAS データベース: 43088 · 43088-42-2(CAS DataBase Reference)

化学的性質

化学的特性Yellow solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): 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, P317, 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 4 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.