2-アミノ-5-メチルチオフェン-3-カルボン酸メチル

Methyl-2-amino-5-methyl-3-thiophenecarboxylate

HCID 675878

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 19369-53-0
標準SMILES: COC(=O)c1cc(C)sc1N
InChIKey: GHPDMFBHITXJAZ-UHFFFAOYSA-N
分子式: C7H9NO2S
平均分子量: 171.22 g/mol
単同位体質量: 171.03539953

名称と識別子

優先名称: Methyl-2-amino-5-methyl-3-thiophenecarboxylate
IUPAC: methyl 2-amino-5-methylthiophene-3-carboxylate
現地名: 2-アミノ-5-メチルチオフェン-3-カルボン酸メチル
英語名: 2-Amino-5-methyl-thiophene-3-carboxylic acid methyl ester
分子式: C7H9NO2S
分子量: 171.22

名称と別名

methyl-2-amino-5-methyl-3-thiophenecarboxylateRefChem:818449672-047-0methyl 2-amino-5-methylthiophene-3-carboxylate19369-53-0MFCD019221012-AMINO-5-METHYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTERmethyl 2-amino-5-methyl-3-thiophenecarboxylate3-Thiophenecarboxylic acid, 2-amino-5-methyl-, methyl ester2-Amino-5-methylthiophene-3-carboxylic acid methyl esterHMS1637K20Methyl 2-amino-5-methyl-thiophene-3-carboxylate

名称をさらに表示

2-アミノ-5-メチルチオフェン-3-カルボン酸メチル12-AMINO-6-METHYLTHIOPHENE-3-CARBOXYLATE2-Amino-3-(methoxycarbonyl)-5-methylthiophene2-amino-5-methyl-3-thiophenecarboxylic acid methyl estermethyl 2-amino-5-methylthiophene-3-carboxylate - [M22094]methyl 2-amino-5-methylthiophene-3-carboxylate(SALTDATA: FREE)

AKOS000111622FS-1358SY014209EN300-2277072-Amino-5-methyl-3-thiophenecarboxylic Acid Methyl Ester; 2-Amino-3-(methoxycarbonyl)-5-methylthiophene; 2-Amino-5-methylthiophene-3-carboxylic Acid Methyl EsterBCP03568AM803447BB 0254724

データベース識別子

CAS: 19369-53-0
PubChem CID: 675878
DTXSID: DTXSID90350228
ChEMBL: CHEMBL4095885
EC Number: 672-047-0
Nikkaji: J455.887A

物性

構造計算による物性

XLogP: 2.1
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: 2
重原子数: 11
形式電荷: 0
複雑度: 163

物理化学的性質

融点: 113 · 113-118°
沸点: 278.2 · 278.2±35.0 °C(Predicted)
比重(密度): 1.264 · 1.264±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: soluble in DMSO, Methanol
外見: Solid
酸解離定数(Pka): 0.42 · 0.42±0.10(Predicted)
色: Brown
InChI: InChI=1S/C7H9NO2S/c1-4-3-5(6(8)11-4)7(9)10-2/h3H,8H2,1-2H3
InChIKey: GHPDMFBHITXJAZ-UHFFFAOYSA-N
SMILES: C1(N)SC(C)=CC=1C(OC)=O

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)

Aggregated GHS information provided per 3 reports by companies from 3 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 CategoriesSkin Irrit. 2 (100%)

安全データ

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Methyl 2-Amino-5-methylthiophene-3-carboxylate is used as a starting reagent in the synthesis of Thieno[2,3-b]Pyridinones and 4-Hydroxy-6-oxo-6,7-dihydro-thieno[2,3-b]pyridine derivatives, compounds that act as cytoprotectants and inhibitors of the N-Methyl-D-aspartate (NMDA) receptor.