阿脲一水合物

2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate

HCID 16723CAS 2244-11-3

子结构检索查找相似结构

基本信息

标准SMILES: O.O=C1NC(=O)C(=O)C(=O)N1
InChIKey: DSXMTJRUNLATRP-UHFFFAOYSA-N
分子式: C4H2N2O4.H2O
平均分子量: 160.09 g/mol
单同位素质量: 160.01202123

名称与标识

首选名称: 2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate
IUPAC: 1,3-diazinane-2,4,5,6-tetrone;hydrate
中文名: 阿脲一水合物
英文名: ALLOXAN MONOHYDRATE
分子式: C4H4N2O5
分子量: 160.09

名称与别名

2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate1,3-diazinane-2,4,5,6-tetrone hydrateDTXSID4074859RefChem:442735DTXCID90366982244-11-3Pyrimidine-2,4,5,6(1H,3H)-tetraone hydrateAlloxan, monohydrate5,6-DioxyuracilAlloxan (hydrate)2,4,5,6-TetraoxypyrimidineMFCD00149399

展开更多名称

四氧嘧啶丙酮二酰脲阿脲,一水阿脲一水物中草酸二酰脲阿脲一水合物一水合阿洛占阿脲-水合物阿脲一水合阿脲,四氧嘧啶Alloxan99%MESOXALYLUREAAlloxan, 98.5%Urea monohydrateALLOXANE DIHYDRATEALLOXAN MONOHYDRATEAlloxan MomohydrateALLOXAN ( HYDRATE) GRLABOTEST-BB LT00138148

Alloxan monohydrate, 98%SCHEMBL344222DS-4661SB57531Pyrimidine-2,4,5,6(1H,3H)-tetraone monohydrate1,3-dihydropyrimidine-2,4,5,6-tetraone, hydratemesoxalylurea, monohydratemesoxalylcarbamidemonohydrate

数据库标识

CAS: 2244-11-3
PubChem CID: 16723
DTXSID: DTXSID4074859
EC Number: 607-078-0

性质

结构计算性质

极性表面积: 93.3 Å²
氢键供体: 3
氢键受体: 5
可旋转键: 0
重原子: 11
形式电荷: 0
复杂度: 222

物理化学性质

熔点: 255 °C · 255 °C (dec.)(lit.)
储存条件: 2 · 2-8°C
溶解度: 2 O: · H2O: may be hazy yellow
形态: Crystalline Powder
颜色: Off-white to beige-yellow
水溶解性: Soluble in water, ethanol, acetone, glacial acetic acid and methanol. Slightly soluble in chloroform, petroleum ether, toluene, ethyl acetate and acetic anhydride. Insoluble in ether.
敏感性: Air Sensitive
Merck: 14 · 14,282
BRN: 5309394 · 5309394
InChI: InChI=1S/C4H2N2O4.H2O/c7-1-2(8)5-4(10)6-3(1)9;/h(H2,5,6,8,9,10);1H2
InChIKey: DSXMTJRUNLATRP-UHFFFAOYSA-N
SMILES: O=C1C(NC(=O)NC1=O)=O.O
CAS 数据库: 2244 · 2244-11-3(CAS DataBase Reference)
EPA化学物质信息: 2 · 2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate (2244-11-3)

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Regulatory Information · 2 条

Chemical: 2,4,5,6(1H,3H)-Pyrimidinetetrone, monohydrate

Alloxan: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

安全数据

wgk: 3
tsca: Yes
RTECS号: UW0492000
存储类别: 11 - Combustible Solids
安全说明: 36-26-36/37
海关编码: 29335995
危险品标志: Xn,Xi
危险性类别: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
危险类别码: 20/21/22-36/37/38

化学与工业

应用领域

用途阿脲为丙酮二酸的酰脲，可由尿酸的氧化合成。对胰脏的兰氏岛（islet of Langerhans）即胰岛（pancreas islet）的β细胞具有特殊的破坏作用，中止胰岛素的分泌，而引起动物实验性四氧嘧啶糖尿病（alloxan diabetes）。同样的作用可由葡糖胺的硝基衍生物——链脲佐菌素（streptozo ticin）的一次注射引起。