hydroxy(13C,15N2)urea

• ChemBase编号: 171429
• 分子式: CH4N2O2
• 平均质量: 79.03413263
• 单一同位素质量: 79.024702
• SMILES: [15NH2][13C](=O)[15NH]O
• Canonical SMILES: [15NH2][13C](=O)[15NH]O
• InChI: InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)/i1+1,2+1,3+1
• InChIKey: VSNHCAURESNICA-VMIGTVKRSA-N

名称和登记号

名称

• IUPAC标准名: hydroxy(^1^3C,^1^5N₂)urea
• IUPAC传统名: hydroxy(^1^3C,^1^5N₂)urea
• 别名: N-Hydroxyurea-13C,15N2; Biosupressin-13C,15N2; Carbamohydroxamic Acid-13C,15N2; Carbamoyl Oxime-13C,15N2; Cytodrox-13C,15N2; Droxia-13C,15N2; Hydrea-13C,15N2; Hydreia-13C,15N2; Hydroxycarbamide-13C,15N2; Hydroxycarbamine-13C,15N2; N-(Aminocarbonyl)hydroxylamine-13C,15N2; Hydroxylurea-13C,15N2; Hydura-13C,15N2; Litaler-13C,15N2; N-Carbamoylhydroxylamine-13C,15N2; NSC 32065-13C,15N2; Oxyurea-13C,15N2; SK 22591-13C,15N2; SQ 1089-13C,15N2; Hydroxy Urea-13C,15N2

登记号

• PubChem SID: 164227339
• PubChem CID: 71749409

理论计算性质

• Acid pKa: 10.140479
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.3670254
• LogD (pH = 7.4): -1.3677943
• Log P: -1.3670156
• 摩尔折射率: 14.9072 cm^3
• 极化性: 5.76081 Å^3
• 极化表面积: 75.35 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
• 外观: Off-White Solid
• 熔点: 126-131°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H991002

Labelled Hydroxyurea. An anti-neoplastic - inhibits ribonucleoside reductase and DNA replication. A potential therapy for sickle cell anemia which involves the nitrosylation of sickle cell hemoglobin. Horseradish peroxidase catalyzes nitric oxide formatio

参考文献

• Ratcliffe, W., et al.: Lancet, 339, 164 (1992)
• Roodman, G., et al.: Cancer, 80, 1557 (1992)
• Horwitz, M., et al.: J. Clin. Endocrinol. Metab., 2003, 88, 1603 (1992)