3-チオフェンマロン酸

2-(Thiophen-3-yl)propanedioic acid

HCID 88782

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 21080-92-2
標準SMILES: O=C(O)C(C(=O)O)c1ccsc1
InChIKey: GCOOGCQWQFRJEK-UHFFFAOYSA-N
分子式: C7H6O4S
平均分子量: 186.19 g/mol
単同位体質量: 185.99867967

名称と識別子

優先名称: 2-(Thiophen-3-yl)propanedioic acid
IUPAC: 2-thiophen-3-ylpropanedioic acid
現地名: 3-チオフェンマロン酸
英語名: 3-Thiophenemalonic acid
分子式: C7H6O4S
分子量: 186.19

名称と別名

3-Thiophenemalonic acid21080-92-23-Thienylmalonic acidPropanedioic acid, 3-thienyl-2-(thiophen-3-yl)propanedioic acid3-Thienylpropanedioic acidThiophene-3-malonic acidPropanedioic acid, 2-(3-thienyl)-KK6MPZ6HAHDTXSID9066675EINECS 244-198-93-THIENYLMALONIC ACID [EP IMPURITY]

名称をさらに表示

3-チオフェンマロン酸チオフェン-3-イルマロン酸3-チエニルマロン酸3-チエニルプロパン二酸2-(3-チエニル)マロン酸2‐（3‐チエニル）マロン酸3‐チオフェンマロン酸2-(チオフェン-3-イル)プロパン二酸(3-チエニル)マロン酸3-TMALK01-ATicarcillin EP Imp C3-ThienylpropanedioicCrude thiophenic acidLABOTEST-BB LT00112328Thiophen-3-malonic acid

3-THIENYLMALONIC ACID (EP IMPURITY)RefChem:462419DTXCID50364222-(thiophen-3-yl)malonic acid2-thiophen-3-ylpropanedioic acidTicarcillin EP Impurity CMFCD000054692-(3-thienyl)propanedioic acid

データベース識別子

CAS: 21080-92-2
PubChem CID: 88782
DTXSID: DTXSID9066675
ChEMBL: CHEMBL3360550
UNII: KK6MPZ6HAH
EC Number: 244-198-9
Nikkaji: J225.393C

物性

構造計算による物性

XLogP: 0.9
極性表面積: 103 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 190

物理化学的性質

融点: 139 °C · 139 °C (dec.) (lit.)
沸点: 290.67 °C · 290.67°C (rough estimate)
比重(密度): 1.5439 · 1.5439 (rough estimate)
屈折率: 1.55 · 1.5500 (estimate)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 2.73 · 2.73±0.10(Predicted)
外見: powder to crystal
色: White to Orange to Green
BRN: 6503620 · 6503620
InChI: InChI=1S/C7H6O4S/c8-6(9)5(7(10)11)4-1-2-12-3-4/h1-3,5H,(H,8,9)(H,10,11)
InChIKey: GCOOGCQWQFRJEK-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C1C=CSC=1)C(O)=O
CAS データベース: 21080 · 21080-92-2(CAS DataBase Reference)
EPAの化学物質情報: 3 · Propanedioic acid, 3-thienyl- (21080-92-2)

化学的性質

化学的特性white to light yellow crystal 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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: Propanedioic acid, 3-thienyl-

Status: Active Update: 14-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27179

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29309090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationPropanedioic acid, 2-(3-thienyl)-: INACTIVE

応用分野

用途有機合成原料。

使用3-Thiophenemalonic Acid (Ticarcillin EP Impurity C) is an intermediate used to synthesize temocillin. It is also used to prepare malonate-based inhibitors of mammalian serine racemase.