2-アミノ-5-エチル-3-チオフェンカルボン酸エチル

Ethyl 2-amino-5-ethyl-3-thenoate

HCID 78263CAS 4507-13-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)c1cc(CC)sc1N
InChIKey: WJZCEFNVWQJNQI-UHFFFAOYSA-N
分子式: C9H13NO2S
平均分子量: 199.27 g/mol
単同位体質量: 199.06669966

名称と識別子

優先名称: Ethyl 2-amino-5-ethyl-3-thenoate
IUPAC: ethyl 2-amino-5-ethylthiophene-3-carboxylate
現地名: 2-アミノ-5-エチル-3-チオフェンカルボン酸エチル
英語名: ETHYL 2-AMINO-5-ETHYLTHIOPHENE-3-CARBOXYLATE
分子式: C9H13NO2S
分子量: 199.27

名称と別名

Ethyl 2-amino-5-ethyl-3-thenoateEINECS 224-824-7DTXSID20196373NSC 159633RefChem:594188DTXCID30118864224-824-7ethyl 2-amino-5-ethylthiophene-3-carboxylate4507-13-5MFCD00015559Ethyl 2-amino-5-ethyl-3-thiophenecarboxylate2-Amino-5-ethyl-thiophene-3-carboxylic acid ethyl ester

名称をさらに表示

5-エチル-2-アミノチオフェン-3-カルボン酸エチル2-アミノ-5-エチル-3-チオフェンカルボン酸エチル2-アミノ-5-エチルチオフェン-3-カルボン酸エチルエチル 2-アミノ-5-エチルチオフェン-3-カルボキシラートAURORA 20934AKOS B000755AKOS MSC-0425AKOS BBS-00004633ART-CHEM-BB B000755OTAVA-BB BB7014320707He diced net division

Ethyl 2-amino-5-ethyl-thiophene-3-carboxylateKajaku3-Thiophenecarboxylic acid, 2-amino-5-ethyl-, ethyl esterOprea1_538418MLS000081808SCHEMBL1973680CHEMBL1335278HMS2269H17

データベース識別子

CAS: 4507-13-5
PubChem CID: 78263
DTXSID: DTXSID20196373
ChEMBL: CHEMBL1335278
EC Number: 224-824-7
Nikkaji: J205.883I

物性

構造計算による物性

XLogP: 2.9
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: 4
重原子数: 13
形式電荷: 0
複雑度: 186

物理化学的性質

融点: 73 °C · 73°C
沸点: 312.7 · 312.7±42.0 °C(Predicted)
比重(密度): 1.183 · 1.183±0.06 g/cm3(Predicted)
外見: solid
酸解離定数(Pka): 0.39 · 0.39±0.10(Predicted)
InChI: 1S/C9H13NO2S/c1-3-6-5-7(8(10)13-6)9(11)12-4-2/h5H,3-4,10H2,1-2H3
InChIKey: WJZCEFNVWQJNQI-UHFFFAOYSA-N
SMILES: NC(S1)=C(C(OCC)=O)C=C1CC

化学的性質

化学的特性Light yellow solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 reports by companies from 2 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 (50%)

安全データ

wgk: WGK 3
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Ethyl 2-Amino-5-ethylthiophene-3-carboxylate is used as a reagent in the synthesis of 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as antitumor agents. Also used as a reagent in the synthesis of the necroptosis inhibitor, Necrostatin-5 (Nec-5).