5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 85714
• 分子式: C4H3N3O4
• 平均质量: 157.08432
• 单一同位素质量: 157.01235559
• SMILES: [nH]1c(=O)c(c[nH]c1=O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
• InChIKey: TUARVSWVPPVUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-nitrouracil
• 别名: 2,4-二羟基-5-硝基嘧啶; 5-硝基脲嘧啶; 5-硝基尿嘧啶; 2,4-Dihydroxy-5-nitropyrimidine; 2,4-Dihydroxy-5-nitropyrimidine; 5-Nitropyrimidine-2,4(1H,3H)-dione; 5-Nitrouracil; 5-Nitrouracil; 5-nitropyrimidine-2,4(1H,3H)-dione; 2,4-DIHYDROXY-5-NITRO PYRIMIDINE; 5-nitro-1,2,3,4-tetrahydropyrimidine-2,4-dione; 5-Nitro-2,4(1H,3H)-pyrimidinedione; 5-Nitro-2,4-dihydroxypyrimidine; 5-Nitropyrimidine-2,4-diol; NSC 9790

登记号

• CAS号: 611-08-5
• EC号: 210-250-4
• MDL号: MFCD00006021
• Beilstein号: 10410
• PubChem SID: 162072830; 24888333
• PubChem CID: 69135

理论计算性质

• Acid pKa: 5.998607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.203101
• LogD (pH = 7.4): -2.3937576
• Log P: -1.0850028
• 摩尔折射率: 31.2588 cm^3
• 极化性: 11.83645 Å^3
• 极化表面积: 101.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: Off-White Solid; white to light yellow crystalline
• 熔点: >300 °C(lit.); >300°C; >300°C dec.; ca 300°C
• 疏水性(logP): -0.593

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Irritant
• RTECS编号: UV9104545
• 德国WGK号: 2
• TSCA收录: 是
• GHS危险声明: H303
• GHS警示性声明: P312
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C4H3N3O4

详细说明

MP Biomedicals - 05208040

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102469

Light yellow crystals

Sigma Aldrich - 852767

Application
酶抑制剂。
包装
25, 100 g in glass bottle