基本情報
- CAS
3051-09-0- 標準SMILES
O=C1NC(=O)C(=Nc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)N1.[NH4+]- InChIKey
LJYRLGOJYKPILZ-UHFFFAOYSA-N- 分子式
- C8H5N5O6.H3N
- 平均分子量
- 284.19 g/mol
- 単同位体質量
- 284.05053198
概要
5,5'-Nitrilodibarbituric acid ammonium derivative. Used as an indicator for complexometric titrations.
名称と識別子
- 優先名称
- Murexide
- IUPAC
- azanium 2,4-dioxo-5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)amino]-1H-pyrimidin-6-olate
- 現地名
- プルプル酸
- 英語名
- Murexide
- 分子式
- C8H8N6O6
- 分子量
- 284.19
名称と別名
名称をさらに表示
データベース識別子
- CAS
3051-09-0- PubChem CID
- 18275
- DTXSID
DTXSID40889371- UNII
- 4W6L62S876
- EC Number
- 221-266-6
物性
構造計算による物性
- 極性表面積
- 170 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 7
- 回転可能結合数
- 1
- 重原子数
- 20
- 形式電荷
- 0
- 複雑度
- 508
実験および物理化学的性質
物理化学的性質
- 融点
- 300 °C · 300 °C
- 沸点
- 443.25 °C · 443.25°C (rough estimate)
- 比重(密度)
- 1.5756 · 1.5756 (rough estimate)
- 屈折率
- 1.8 · 1.8000 (estimate)
- 貯蔵温度
- no restrictions.
- 溶解性
- 1 g/リットル · 1g/リットル
- 酸解離定数(Pka)
- 1 · pK1:0.0;pK2:9.20;pK3:10.50 (25°C)
- 外見
- 個体
- 色
- 赤紫
- PH
- 5 · 5 (1g/l, H2O, 20℃)
- 臭い (Odor)
- 無臭
- 水溶解度
- わずかに溶ける
- Merck
- 14 · 14,6306
- BRN
- 3582175 · 3582175
- 主な用途
- 診断アッセイの製造血液学組織学
- InChI
- 1S/C8H5N5O6.H3N/c14-3-1(4(15)11-7(18)10-3)9-2-5(16)12-8(19)13-6(2)17;/h(H2,10,11,14,15,18)(H3,12,13,16,17,19);1H3
- InChIKey
- HZRQHQKDQSVFMQ-UHFFFAOYSA-N
- SMILES
- N.OC1=C(\N=C2\C(=O)NC(=O)NC2=O)C(=O)NC(=O)N1
- NISTの化学物質情報
- Ammonium purpurate(3051-09-0)
- EPAの化学物質情報
- 2 · 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(hexahydro-2,4,6-trioxo-5-pyrimidinyl)imino]-, monoammonium salt (3051-09-0)
化学的性質
化学的特性Bordeaux powder
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (7 of 7) of all reports.
Not Classified
Aggregated GHS information provided per 7 reports by companies from 1 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Chemical: 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(hexahydro-2,4,6-trioxo-5-pyrimidinyl)imino]-, monoammonium salt
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[(hexahydro-2,4,6-trioxo-5-pyrimidinyl)imino]-, monoammonium salt: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29335995
- risk_code
- 22-40
- hazard_code
- Xn
- safety_code
- 24/25-22-36/37
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
用途と製造
応用分野
解説プルプル酸,遊離状態としては知られていない.塩を酸性にすると,アロキサンとウラシルとに分解する.森北出版「化学辞典(第2版)
使用Murexide is used as a complexometric indicator in analytical chemistry for complexometric titrations of calcium, copper nickel and cobalt. It is an inhibitor of dihydrofolate reductase. Further, it acts as an enhancer of sonochemical destruction of chlorinated hydrocarbon pollutants.
調製方法
純化方法The sample may be grossly contaminated with uramil, alloxanthine, etc., and may be difficult to purify. It is better to synthesise it from pure alloxanthine [Davidson J Am Chem Soc 58 1821 1936]. Recrystallise it from water. [Kuhn & Lyman Chem Ber 69 1547 1936, Beilstein 25 I 709, 25 III/IV 4236.]
上流・下流製品情報
上流原料
サプライヤー100 社
関連反応
化合物ノート
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