γ-オキソ-2-チオフェン酪酸

3-(2-Thenoyl)propionic acid

HCID 78385

基本情報

CAS: 4653-08-1
標準SMILES: O=C(O)CCC(=O)c1cccs1
InChIKey: ULJMYWHLMLRYSO-UHFFFAOYSA-N
分子式: C8H8O3S
平均分子量: 184.21 g/mol
単同位体質量: 184.01941512

概要

4-oxo-4-(2-thienyl)butyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It is functionally related to a butyric acid.

名称と識別子

優先名称: 3-(2-Thenoyl)propionic acid
IUPAC: 4-oxo-4-thiophen-2-ylbutanoic acid
現地名: γ-オキソ-2-チオフェン酪酸
英語名: 4-Oxo-4-(2-thienyl)butyric acid
分子式: C8H8O3S
分子量: 184.21

名称と別名

3-(2-Thenoyl)propionic acidEINECS 225-089-5DTXSID10196867NSC 9624NSC 31635RefChem:491332DTXCID50119358225-089-54653-08-14-Oxo-4-(2-thienyl)butyric acid4-oxo-4-(thiophen-2-yl)butanoic acid4-oxo-4-(2-thienyl)butanoic acid

名称をさらに表示

γ-オキソ-2-チオフェン酪酸γ-オキソ-2-チオフェンブタン酸4-オキソ-4-(2-チエニル)ブタン酸3-(2-テノイル)プロピオン酸4-オキソ-4-(2-チエニル)酪酸3-(2-チエノイル)プロピオン酸4-オキソ-4-(チオフェン-2-イル)ブタン酸4-(2-チエニル)-4-オキソブタン酸4-Oxo-4-(thiophen-2-yl)3-(2-Theonyl)Propionic acidγ-Oxo-2-thiophenebutyric acidγ-Oxo-2-thiophenebutanoic acid4-OXO-4-THIEN-2-YLBUTANOIC ACID3-(ALPHA-THENOYL)PROPIONIC ACID

MFCD000225024-oxo-4-thiophen-2-ylbutanoic acid4-oxo-4-(thien-2-yl)butanoic acid4-(2-thiophenyl)-4-oxobutanoic acid3-(2-thenoyl)propanoic acidCHEMBL4463491CHEBI:644343-(.alpha.-Thenoyl)propionic acid

データベース識別子

CAS: 4653-08-1
PubChem CID: 78385
DTXSID: DTXSID10196867
ChEMBL: CHEMBL4463491
ChEBI: CHEBI:64434
EC Number: 225-089-5
Nikkaji: J265.529B

物性

構造計算による物性

XLogP: 0.7
極性表面積: 82.6 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: 12
形式電荷: 0
複雑度: 191

物理化学的性質

融点: 118 · 118-121 °C(lit.)
沸点: 400.5 · 400.5±25.0 °C(Predicted)
比重(密度): 1.334 · 1.334±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 4.44 · 4.44±0.17(Predicted)
BRN: 133870 · 133870
InChI: 1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
InChIKey: ULJMYWHLMLRYSO-UHFFFAOYSA-N
SMILES: OC(=O)CCC(=O)c1cccs1
CAS データベース: 4653 · 4653-08-1(CAS DataBase Reference)

化学的性質

化学的特性Beige crystalline powder

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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.