チオニコチンアミド

Thionicotinamide

HCID 737155CAS 4621-66-3

部分構造検索類似構造を探す

基本情報

標準SMILES: NC(=S)c1cccnc1
InChIKey: XQWBMZWDJAZPPX-UHFFFAOYSA-N
分子式: C6H6N2S
平均分子量: 138.19 g/mol
単同位体質量: 138.02516919

名称と識別子

優先名称: Thionicotinamide
IUPAC: pyridine-3-carbothioamide
現地名: チオニコチンアミド
英語名: Thionicotinamide
分子式: C6H6N2S
分子量: 138.19

名称と別名

Thionicotinamide4621-66-33-PyridinecarbothioamideNicotinothioamide3-Thioamidopyridine3-Thiocarbamoylpyridine3-Pyridinethiocarboxamide3-PyridylthioformamideNICOTINAMIDE, THIO-Thio-3-pyridinecarboxamide6A0HXX0753NSC-18336

名称をさらに表示

チオニコチンアミドピリジン-3-カルボチオアミド3-ピリジンカルボチオアミドニコチンチオアミド3-ピリジルチオカルボキサミドピリジン-3-カルボチオ酸アミドAKOS B028584thio-nicotinamidNicotinthioamideCompound Fr13719ART-CHEM-BB B028584PYRIDINE-3-THIOAMIDE

DTXSID9063536RefChem:897854DTXCID8040480225-036-6pyridine-3-carbothioamideMFCD00006399C6H6N2SNSC 18336

データベース識別子

CAS: 4621-66-3
PubChem CID: 737155
DTXSID: DTXSID9063536
ChEMBL: CHEMBL3741182
UNII: 6A0HXX0753
EC Number: 225-036-6
Nikkaji: J124.097H

物性

構造計算による物性

XLogP: 0.7
極性表面積: 71 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 114

実験および物理化学的性質

LogP0.67

物理化学的性質

融点: 185 · 185-190 °C
沸点: 278.9 · 278.9±32.0 °C(Predicted)
比重(密度): 1.235 · 1.235 (estimate)
屈折率: 1.53 · 1.5300 (estimate)
闪点: 160 °C · 160 °C
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 12.01 · 12.01±0.29(Predicted)
外見: 粉
色: 黄色から黄緑色
BRN: 109593 · 109593
InChI: InChI=1S/C6H6N2S/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
InChIKey: XQWBMZWDJAZPPX-UHFFFAOYSA-N
SMILES: C1=NC=CC=C1C(N)=S
LogP: 0.67 · 0.670
CAS データベース: 4621 · 4621-66-3(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3-Pyridinecarbothioamide (4621-66-3)

化学的性質

化学的特性yellow powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 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 CategoriesAcute Tox. 4 (100%)

安全データ

tsca: TSCA listed
rtecs: QS4488000
hs_code: 29333990
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 24/25-36-26
hazard_class: IRRITANT

化学と産業

用途と製造

General Manufacturing Information3-Pyridinecarbothioamide: INACTIVE

応用分野

使用Thionicotinamide (TN) is an NADK inhibitor prodrug and lead compound[2]. As a lead compound, thionicotinamide sensitizes CEM-CCRF, MOLT-4, RL, and C85 cell lines to chemotherapeutic agents and reduces cellular NADP/NADPH pools[2][3].

上流・下流製品情報

上流原料

ニコチンアミド 3-シアノピリジン

下流製品

5-Methyl-4-phenyl-2-(3-pyridyl)thiazole, 97%Ethyl 4-hydroxy-2-(pyridin-3-yl)thiazole-5-carboxylate Pyridine, 3-[4,5-bis(4-methoxyphenyl)-2-thiazolyl]-2-(3-ピリジル)チアゾール-4-カルボン酸エチル

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

南京凯美西化工有限公司02558748998 18951874644 · [email protected]

補足説明 · 1 件

定義Thionicotinamide is the active moiety of two previously identified NADK inhibitors, NADS and NADPS. Treatment of C85 cancer cells with thionicotinamide resulted in an identical loss of dihydrofolate reductase levels, a G1/S block, and similar toxicity profiles as NADS and NADPS; that is, thionicotinamide is a prodrug and is converted intracellularly to NADPS[1].