5,6-ジメチル-2-チオウラシル

5,6-Dimethyl-2-thiouracil

HCID 2736249CAS 28456-54-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1[nH]c(=S)[nH]c(=O)c1C
InChIKey: MEAKRQUSGACTFV-UHFFFAOYSA-N
分子式: C6H8N2OS
平均分子量: 156.21 g/mol
単同位体質量: 156.03573388

名称と識別子

優先名称: 5,6-Dimethyl-2-thiouracil
IUPAC: 5,6-dimethyl-2-sulfanylidene-1H-pyrimidin-4-one
現地名: 5,6-ジメチル-2-チオウラシル
英語名: 5,6-Dimethyl-2-thiouracil
分子式: C6H8N2OS
分子量: 156.21

名称と別名

5,6-Dimethyl-2-thiouracil28456-54-4RefChem:528107625-291-75,6-Dimethylthiouracil5,6-dimethyl-2-sulfanylpyrimidin-4-ol5,6-dimethyl-2-sulfanylidene-1H-pyrimidin-4-one2-mercapto-5,6-dimethylpyrimidin-4(3H)-one2-mercapto-5,6-dimethylpyrimidin-4-olMFCD002694354(1H)-Pyrimidinone, 2,3-dihydro-5,6-dimethyl-2-thioxo-4-pyrimidinol, 2-mercapto-5,6-dimethyl-

名称をさらに表示

2-メルカプト-5,6-ジメチルピリミジン-4-オール5,6-ジメチル-2-チオウラシル5,6-ジメチル-2(1H)-チオキソピリミジン-4(3H)-オン2-(チオキソ)-1,2,3,4-テトラヒドロ-5,6-ジメチルピリミジン-4-オン5,6-ジメチル-2-スルファニリデン-1,2,3,4-テトラヒドロピリミジン-4-オンDMTU5,6-dimethyl-2-thio-uraci5,6-dimethyl-2-sulfururacil5,6-dimethyl-2-Thiouracil (Standard)

F2135-0898Uracil, 5,6-dimethyl-2-thio-NSC 60687BRN 0118811NSC606875,6-Dimethyl-4-hydroxy-2-mercaptopyrimidine5-24-07-00238 (Beilstein Handbook Reference)orb1692970

データベース識別子

CAS: 28456-54-4
PubChem CID: 2736249
DTXSID: DTXSID00182653
EC Number: 625-291-7
Nikkaji: J96.658D

物性

構造計算による物性

XLogP: 0.4
極性表面積: 73.2 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 232

物理化学的性質

融点: 284 · 284-288 °C(lit.)
比重(密度): 1.2069 · 1.2069 (rough estimate)
屈折率: 1.649 · 1.6490 (estimate)
貯蔵温度: -20 °C · -20°C Freezer
溶解性: DMSO（微量）、メタノール（微量、加温）
外見: solid
酸解離定数(Pka): 7.88 · 7.88±0.25(Predicted)
色: 白色～淡黄色
水溶解度: 1.373 g/L · 1.373g/L(25℃)
InChI: 1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
InChIKey: MEAKRQUSGACTFV-UHFFFAOYSA-N
SMILES: CC1=C(C)C(=O)NC(=S)N1

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 40 reports by companies from 3 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
rtecs: YQ9887000
hs_code: 2933599590
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
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

応用分野 · 2 件

説明5,6-dimethyl-2-Thiouracil is a heterocyclic building block that has been used in the synthesis of anti-HIV-1 pyrimidinones. It has also been used as an internal standard for the quantification of thyreostats, including 2-thiouracil, in bovine plasma.

使用5,6-Dimethylthiouracil is a heterocyclic building block.

上流・下流製品情報

下流製品

5,6-ジメチルウラシル

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