1,2,3,4-tetrahydro(2-13C,1,3-15N2)pyrimidine-2,4-dione

• ChemBase编号: 139774
• 分子式: C4H4N2O2
• 平均质量: 115.06623263
• 单一同位素质量: 115.024702
• SMILES: c1c[15nH][13c](=O)[15nH]c1=O
• Canonical SMILES: O=c1cc[15nH][13c](=O)[15nH]1
• InChI: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/i4+1,5+1,6+1
• InChIKey: ISAKRJDGNUQOIC-VMGGCIAMSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,3,4-tetrahydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-2,4-dione
• IUPAC传统名: 1,3-dihydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-2,4-dione
• 别名: 尿嘧啶-2-13C,15N2; Uracil-2-13C,15N2; 2,4(1H,3H)-Pyrimidinedione-13C,15N2; 2,4-Dihydroxypyrimidine-13C,15N2; 2,4-Dioxopyrimidine-13C,15N2; 2,4-Pyrimidinediol-13C,15N2; 2,4-Pyrimidinedione-13C,15N2; 4-Hydroxyuracil-13C,15N2; Hybar X-13C,15N2; Uracil-13C,15N2

登记号

• MDL号: MFCD01074389
• PubChem SID: 24881994; 162234022
• PubChem CID: 16217569

理论计算性质

• Acid pKa: 9.768625
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.85531414
• LogD (pH = 7.4): -0.8571243
• Log P: -0.855291
• 摩尔折射率: 25.9693 cm^3
• 极化性: 9.667973 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Hot Water
• 外观: Yellow Orange Powder
• 熔点: >300 °C(lit.); >300°C
• 质量偏移: M+3

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 同位素纯度: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 115.02 by atom % calculation
• Empirical Formula (Hill Notation): 13CC3H415N2O2

详细说明

Sigma Aldrich - 608459

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.