1-hydroxyguanidine

• ChemBase编号: 3420
• 分子式: CH5N3O
• 平均质量: 75.0699
• 单一同位素质量: 75.0432618
• SMILES: NC(=N)NO
• Canonical SMILES: NC(=N)NO
• InChI: InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)
• InChIKey: WFBHRSAKANVBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxyguanidine
• IUPAC传统名: N-hydroxyguanidine
• 别名: N-Hydroxyguanidine; Hydroxyguanidine Hemisulfate; Hydroxyguanidine Sulfate

登记号

• CAS号: 6345-29-5
• PubChem SID: 160966859; 46505249
• PubChem CID: 80668

理论计算性质

JChem

• Acid pKa: 14.823463
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.5895543
• LogD (pH = 7.4): -3.5115266
• Log P: -1.1751875
• 摩尔折射率: 38.1162 cm^3
• 极化性: 6.32025 Å^3
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.81
• LOG S: -1.04
• 溶解度: 6.83e+00 g/l

分子性质

理化性质

• 溶解度: Water
• 外观: White to Off-White Solid
• 熔点: 115-118°C (dec.)

安全信息

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

详细说明

DrugBank - DB03770

Drug information: experimental

Toronto Research Chemicals - H942750

Reacts with NO forming anadduct which is a potent and stable vasodilator. Its actions are very similar to those of NG-Hydroxy-L-arginine on the potentiation and stabilization of NO.

参考文献

• Zembowicz, A., et al.: Br. J.Pharmacol., 107, 1001 (1992)