rac-N-[(3R*)-(テトラヒドロ-2-オキソチオフェン)-3-イル]アセトアミド

Citiolone

HCID 14520CAS 1195-16-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)NC1CCSC1=O
InChIKey: NRFJZTXWLKPZAV-UHFFFAOYSA-N
分子式: C6H9NO2S
平均分子量: 159.21 g/mol
単同位体質量: 159.0353997

名称と識別子

優先名称: Citiolone
IUPAC: N-(2-oxothiolan-3-yl)acetamide
現地名: rac-N-[(3R*)-(テトラヒドロ-2-オキソチオフェン)-3-イル]アセトアミド
英語名: Citiolone
分子式: C6H9NO2S
分子量: 159.21

名称と別名

citiolone1195-16-0Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-N-(2-oxothiolan-3-yl)acetamideN-(TETRAHYDRO-2-OXO-3-THIENYL)ACETAMIDEN-Acetylhomocysteine thiolactoneCitiolonaCitiolonumDTXSID004588870JKL15MUHNSC-22878DTXCID8025888

名称をさらに表示

N-アセチル-DL-ホモシステインチオラクトンrac-3α*-(アセチルアミノ)チオラン-2-オン(±)-N-アセチルホモシステインチオラクトンrac-(R*)-3-(アセチルアミノ)ジヒドロチオフェン-2(3H)-オンrac-N-[(3R*)-(テトラヒドロ-2-オキソチオフェン)-3-イル]アセトアミドDL-N-アセチルホモシステインチオラクトンN-ACETYL-DL-HOMOCYSTEINE THIOLACTONEcdpcWest for walterCitiolone USP/EP/BPLABOTEST-BB LT00112293citicoline diphosphate cholineDL-N-ACETYLHOMOCYSTEINETHIOLACTINEAcetyl-DL-homocysteine thiolactone

cythioloneRefChem:126509A05BA04214-793-8241-841-517896-21-8CitiolaseDL-N-Acetylhomocysteine thiolactone

データベース識別子

CAS: 1195-16-0、17896-21-8
PubChem CID: 14520
DTXSID: DTXSID0045888
ChEMBL: CHEMBL2104457
ChEBI: CHEBI:94403
UNII: 70JKL15MUH
EC Number: 214-793-8、241-841-5
Nikkaji: J7.308C

物性

構造計算による物性

XLogP: -0.3
極性表面積: 71.5 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: 10
形式電荷: 0
複雑度: 169

実験および物理化学的性質

Collision Cross Section · 1 件

126.7 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；132.49 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；149.02 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；136.17 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点: 109 · 109-111 °C
比重(密度): 1.202 · 1.202 (estimate)
屈折率: 1.55 · 1.5500 (estimate)
貯蔵温度: -20 °C · -20°C
外見: 結晶性粉末
色: ホワイトからオフホワイト
InChI: InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
InChIKey: NRFJZTXWLKPZAV-UHFFFAOYSA-N
SMILES: C1(NC(=O)C)CCSC1=O
CAS データベース: 17896 · 17896-21-8(CAS DataBase Reference)
EPAの化学物質情報: Acetamide, N-(tetrahydro-2-oxo-3-thienyl)- (17896-21-8)

化学的性質

化学的特性White to off-white crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationChemical: Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-

Other Safety InformationIMAP assessments - Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-: Environment tier I assessment；IMAP assessments - Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-: Human health tier I assessment

Hazard Classes and CategoriesAcute Tox. 3 (100%)

法規制情報

Regulatory InformationChemical: Acetamide, N-(tetrahydro-2-oxo-3-thienyl)-

安全データ

wgk: 3
rtecs: AC8680000
毒性: mouse,LD50,intravenous,1200mg/kg (1200mg/kg),Arzneimittel-Forschung. Drug Research. Vol. 8, Pg. 72, 1958.
hs_code: 29349990
risk_code: 25
hazard_code: T
safety_code: 22-24/25-45

化学と産業

薬理情報

ATC Code · 2 件

A - Alimentary tract and metabolism；A05 - Bile and liver therapy；A05B - Liver therapy, lipotropics；A05BA - Liver therapy；A05BA04 - Citiolone

QA - Alimentary tract and metabolism；QA05 - Bile and liver therapy；QA05B - Liver therapy, lipotropics；QA05BA - Liver therapy；QA05BA04 - Citiolone

用途と製造

General Manufacturing InformationAcetamide, N-(tetrahydro-2-oxo-3-thienyl)-: INACTIVE

サプライヤー50 社

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