1-メチルピリミジン-2,4(1H,3H)-ジオン

1-Methyluracil

HCID 12009

基本情報

CAS: 615-77-0
標準SMILES: Cn1ccc(=O)[nH]c1=O
InChIKey: XBCXJKGHPABGSD-UHFFFAOYSA-N
分子式: C5H6N2O2
平均分子量: 126.11 g/mol
単同位体質量: 126.04292743

概要

1-methyluracil is a pyrimidone that is uracil with a methyl group substituent at position 1. It has a role as a metabolite. It is a pyrimidone and a nucleobase analogue. It is functionally related to a uracil.

名称と識別子

優先名称: 1-Methyluracil
IUPAC: 1-methylpyrimidine-2,4-dione
現地名: 1-メチルピリミジン-2,4(1H,3H)-ジオン
英語名: 1-Methyluracil
分子式: C5H6N2O2
分子量: 126.11

名称と別名

1-METHYLURACIL615-77-0Uracil, 1-methyl-1-methylpyrimidine-2,4-dione2,4(1H,3H)-Pyrimidinedione, 1-methyl-4ZB2484Q0MNSC-44432CHEBI:69445DTXSID90210474RefChem:76422DTXCID901329651-methylpyrimidine-2,4(1H,3H)-dione

名称をさらに表示

1-メチルウラシル1-メチルピリミジン-2,4(1H,3H)-ジオン1-メチル-2,4(1H,3H)-ピリミジンジオンN1-メチルウラシル1-メチル-1,2,3,4-テトラヒドロピリミジン-2,4-ジオンNSC 44432METHYLURACIL1-Methyluracil 99%

1-Methyl-2,4(1H,3H)-pyrimidinedioneMFCD000386661-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione1-methyl-1h-pyrimidine-2,4-dione1-Methyluracil, 99%NSC44432UNII-4ZB2484Q0MCHEMBL4797970

データベース識別子

CAS: 615-77-0
PubChem CID: 12009
DTXSID: DTXSID90210474
ChEMBL: CHEMBL4797970
ChEBI: CHEBI:69445
UNII: 4ZB2484Q0M
EC Number: 633-084-8
Nikkaji: J94.927B

物性

構造計算による物性

XLogP: -1.2
極性表面積: 49.4 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: 0
重原子数: 9
形式電荷: 0
複雑度: 185

実験および物理化学的性質

SpringerMaterials PropertiesCrystal structure

LogP-1.2

物理化学的性質

融点: 236 · 236-238 °C (lit.)
沸点: 234.21 °C · 234.21°C (rough estimate)
比重(密度): 1.3541 · 1.3541 (rough estimate)
屈折率: 1.509 · 1.5090 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 1 M · 1M NaOH：可溶50mg/mL 無色透明
酸解離定数(Pka): 9.77 · 9.77±0.10(Predicted)
外見: Solid
色: White
水溶解度: 20 g/L · 20g/L(温度表記なし)
Henry's Law Constant: 2.3 · 2.3×103 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
InChI: InChI=1S/C5H6N2O2/c1-7-3-2-4(8)6-5(7)9/h2-3H,1H3,(H,6,8,9)
InChIKey: XBCXJKGHPABGSD-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C=CC(=O)N1
CAS データベース: 615 · 615-77-0(CAS DataBase Reference)

化学的性質

化学的特性Crystalline Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesCarc. 2 (100%)

安全データ

wgk: 3
risk_code: 40
hazard_code: Xn
safety_code: 22-36
Hazard Classifications: Carc. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用1-Methyluracil (cas# 615-77-0) is a compound useful in organic synthesis.

一般的な説明1-Methyluracil is of special importance in biochemistry, since uracil attaches ribose in ribonucleic acid (RNA) just precisely at the N1 atom. H-bond complex formation between 1-methyluracil and glycine has been investigated by theoretical calculations and FT-IR spectroscopy in Ar matrices. It forms 1:1 complexes with 9-ethyl-8-bromo-2,6-diaminopurine and the complex structure has been determined by three-dimensional X-ray diffraction methods.