1,3-Dimethyluracil (HCID 70122)

概要

1,3-dimethyluracil is a pyrimidone that is uracil with methyl group substituents at positions 1 and 3. It has a role as a metabolite. It is functionally related to a uracil.

名称と識別子

優先名称: 1,3-Dimethyluracil
IUPAC: 1,3-dimethylpyrimidine-2,4-dione
現地名: 1,3-ジメチルウラシル
英語名: 1,3-Dimethyluracil
分子式: C6H8N2O2
分子量: 140.14

名称と別名

1,3-Dimethyluracil874-14-6N1,N3-DimethyluracilN,N'-Dimethyluracil1,3-dimethylpyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-Uracil, 1,3-dimethyl-1,3-Dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dioneCHEBI:74763BN3V9WZ8FNNSC-401858DTXSID0061244

名称をさらに表示

1,3-ジメチルウラシル1,3-ジメチル-1,2,3,4-テトラヒドロピリミジン-2,4-ジオン1,3-ジメチルピリミジン-2,4(1H,3H)-ジオン1,3-ジメチルピリミジン-2,6(1H,3H)-ジオン1,3-ジメチル-2,4(1H,3H)-ピリミジンジオン1,3‐ジメチルウラシル1,3-ジメチルウラシル, 結晶1,3-DIMETHYL-1H-PYRIMIDINE-2,4-DIONEAKOS BBS-00004678TIMTEC-BB SBB0041641,3-Dimethyluracil >

RefChem:72747DTXCID7048584212-856-41,3-dimethylpyrimidine-2,4(1H,3H)-dioneMFCD000380652,4-Dihydroxy-1,3-dimethylpyrimidine1,3-Dimethyl-2,4(1H,3H)-pyrimidinedioneCHEMBL11470

データベース識別子

CAS: 874-14-6
PubChem CID: 70122
DTXSID: DTXSID0061244
ChEMBL: CHEMBL11470
ChEBI: CHEBI:74763
UNII: BN3V9WZ8FN
EC Number: 212-856-4
Nikkaji: J146.298I

物性

構造計算による物性

XLogP: -0.5
極性表面積: 40.6 Å²
水素結合供与体数: 0
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: 210

実験および物理化学的性質

SpringerMaterials PropertiesFusion temperature

LogP · 2 件

-0.54

Melting Point120 °C

Physical DescriptionSolid

物理化学的性質

融点: 119 · 119-122 °C (lit.)
沸点: 256.63 °C · 256.63°C (rough estimate)
比重(密度): 1.285 · 1.2850 (rough estimate)
屈折率: 1.501 · 1.5010 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): -2.04 · -2.04±0.20(Predicted)
色: White to Almost white
水溶解度: ほとんど透明
BRN: 124074 · 124074
InChI: InChI=1S/C6H8N2O2/c1-7-4-3-5(9)8(2)6(7)10/h3-4H,1-2H3
InChIKey: JSDBKAHWADVXFU-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C=CC(=O)N1C
CAS データベース: 874 · 874-14-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-(874-14-6)
EPAの化学物質情報: 2 · 2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl- (874-14-6)

化学的性質

化学的特性white to light yellow needles

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.

Warning

H315 (40%): 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 5 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

Regulatory InformationStatus: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29512

Hazard Classes and CategoriesSkin Irrit. 2 (40%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29335990
risk_code: 36-36/37/38
hazard_code: Xi
safety_code: 22-24/25-39-26-36/37
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing Information2,4(1H,3H)-Pyrimidinedione, 1,3-dimethyl-: INACTIVE

応用分野 · 3 件

用途有機合成原料。

使用1,3-Dimethyluracil is suitable reagent used to investigate the steady-state absorption and fluorescence spectra of uracil derivatives. It may be used in the preparation of 2,6-dihydroxynicotinamide.

一般的な説明1,3-Dimethyluracil is a pyrimidine derivative. Stability of the C6-centered carbanions derived from 1,3-dimethyluracil has been investigated in the gas phase and in DMSO and water solutions. The excited state structural dynamics of 1,3-dimethyluracil (DMU) in water and acetonitrile has been studied by resonance Raman spectroscopy. Crystal structure of 1,3-dimethyluracil has been reported. Ultraviolet irradiation of aqueous 1,3-dimethyluracil results in hydration of the 5:6 double bond of the uracil ring to form 1,3-dimethyl-6-oxy-hydrouracil.