CAS 5417-13-0 6-Hydroxy-1,3-dimethyl-5-nitrosopyrimidine-2,4(1H,3H)-dione (HCID 222079)

基本情報

CAS: 5417-13-0
標準SMILES: Cn1c(O)c(N=O)c(=O)n(C)c1=O
InChIKey: ZKKRUZAUFNFQRI-UHFFFAOYSA-N
分子式: C6H7N3O4
平均分子量: 185.14 g/mol
単同位体質量: 185.04365571

名称と識別子

優先名称: 6-Hydroxy-1,3-dimethyl-5-nitrosopyrimidine-2,4(1H,3H)-dione
IUPAC: 6-hydroxy-1,3-dimethyl-5-nitrosopyrimidine-2,4-dione
英語名: 5-hydroxyimino-1,3-dimethyl-1,3-diazinane-2,4,6-trione
分子式: C6H7N3O4
分子量: 185.14

名称と別名

54784-33-7DTXSID809701116-Hydroxy-1,3-dimethyl-5-nitrosopyrimidine-2,4(1H,3H)-dioneRefChem:1073967DTXCID9013976495417-13-01,3-dimethylvioluric acidOxyma-B5-(HYDROXYIMINO)-1,3-DIMETHYL-1,3-DIAZINANE-2,4,6-TRIONEMFCD026855965-hydroxyimino-1,3-dimethyl-hexahydropyrimidine-2,4,6-trione6-hydroxy-1,3-dimethyl-5-nitrosopyrimidine-2,4-dione

名称をさらに表示

Oxima-BNSC 7370NSC 14273Oxyma-B anhydrous≥ 99% (HPLC)Oxyma-B monohydrate≥ 99% (HPLC)1,3-Dimethyl-2,4,5,6(1H,3H)-pyrimidinetetrone 5-oxime5-hydroxyimino-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-(hydroxyimino)-1,3-dimethylpyrimidine-2,4,6(1h,3h,5h)-trioneOXYMA-B MONOHYDRATENSC7370Oxyma Pure BOxyma-B anhydrousDMVAstarbld00260321,3-Dimethylviolursaure

データベース識別子

CAS: 5417-13-0、54784-33-7
PubChem CID: 222079
DTXSID: DTXSID80970111
Nikkaji: J1.169.197H

物性

構造計算による物性

XLogP: -0.6
極性表面積: 90.3 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 322

物理化学的性質

融点: 137 · 137-142°C
沸点: 312.37 · 312.370±25.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.6 g/cm3 · 1.6g/cm3
貯蔵温度: 2 · 2-8°C
外見: powder
酸解離定数(Pka): 6.812 · 6.812±0.20(predicted)
主な用途: ペプチド合成
InChI: InChI=1S/C6H7N3O4/c1-8-4(10)3(7-13)5(11)9(2)6(8)12/h13H,1-2H3
InChIKey: BVSCIXRAKUKIET-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C(=O)/C(=N/O)/C(=O)N1C

化学的性質

化学的特性5-hydroxyimino-1,3-dimethyl-1,3-diazinane-2,4,6-trione is White powder

安全と法規制

安全データ

wgk: WGK 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用5-hydroxyimino-1,3-dimethyl-1,3-diazinane-2,4,6-trione is used as a coupling reagent, which shows superior properties in terms of minimizing racemization. The color changes from blue at the beginning of the reaction to yellowish green after completion.