5-Chloro-2-thiophenecarboxylic acid (HCID 95048)

名称と識別子

優先名称: 5-Chloro-2-thiophenecarboxylic acid
IUPAC: 5-chlorothiophene-2-carboxylic acid
現地名: 5-クロロ-2-チオフェンカルボン酸
英語名: 5-Chlorothiophene-2-carboxylic acid
分子式: C5H3ClO2S
分子量: 162.59

名称と別名

5-Chlorothiophene-2-carboxylic acid24065-33-65-Chloro-2-thiophenecarboxylic acid2-Thiophenecarboxylic acid, 5-chloro-XV5SRC3PJ3RIVAROXABAN CTCA IMPURITYNSC-14776DTXSID101788005-CHLOROTHIOPHEN-2-CARBOXYLIC ACIDRIVAROXABAN IMPURITY F [EP IMPURITY]RIVAROXABAN IMPURITY F (EP IMPURITY)RefChem:102336

名称をさらに表示

5-クロロ-2-チオフェンカルボン酸5-クロロチオフェン-2-カルボン酸塩化物5-クロロチオフェン-2-カルボン酸5‐クロロチオフェン‐2‐カルボン酸5-Chlorothiophene-2-carboxylicRivaroxaban EP Impurity F5-chloro-2-thiophenecarboxylicaciNSC 14776AKOS B000092Rivaroxaban F

DTXCID301012915-CHLORO-THIOPHENE-2-CARBOXILIC ACID480-060-6607-311-6QZLSBOVWPHXCLT-UHFFFAOYSA-NMFCD000414265-Chlorothiophene-2-carboxylicacid5-Chloro thiophene-2-carboxylic acid

データベース識別子

CAS: 24065-33-6
PubChem CID: 95048
DTXSID: DTXSID10178800
ChEMBL: CHEMBL4280438
UNII: XV5SRC3PJ3
EC Number: 480-060-6、607-311-6
Nikkaji: J48.863A

物性

構造計算による物性

XLogP: 2.4
極性表面積: 65.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 128

実験および物理化学的性質

DrugsPharmaceuticals -> Metabolite of Rivaroxaban

物理化学的性質

融点: 154 · 154-158 °C(lit.)
沸点: 287 · 287.0±20.0 °C(Predicted)
比重(密度): 1.466 · 1.466 (estimate)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 3.32 · 3.32±0.10(Predicted)
外見: 粉
色: クリームイエロー
BRN: 118361 · 118361
InChI: InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
InChIKey: QZLSBOVWPHXCLT-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(Cl)=CC=1
CAS データベース: 24065 · 24065-33-6(CAS DataBase Reference)
NISTの化学物質情報: 5 · 5-Chloro-2-thiophenecarboxylic acid(24065-33-6)

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 · 6 件

Warning

H315 (20.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 106 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

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

危険有害性情報

Regulatory InformationStatus: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8824

Hazard Classes and Categories · 2 件

Acute Tox. 4 (50%)

Skin Irrit. 2 (20.8%)

安全データ

wgk: 3
rtecs: XM8400000
hs_code: 29349990
risk_code: 36-43-36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明5-Chlorothiophene-2-carboxylic acid is a biochemical reagent that can be used as a biological material or organic compound for life science-related research. It is also used as a ligand to synthesise the New Mono and Binuclear Ruthenium(II) Complexes[1].

使用5-Chlorothiophene-2-carboxylic acid can be used in the synthesis of the following:rivaroxaban, an oxazolidinone derivative used in the treatment of thromboembolic disorders5-chloro-4-nitrothiophene-2-carboxylic acid, which can be used in the synthesis of thieno[2,3-b][1,4]thiapezine-5-ones