1-hydroxyguanidine

• ChemBase ID: 3420
• Molecular Formular: CH5N3O
• Molecular Mass: 75.0699
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxyguanidine
• IUPAC Traditional name: N-hydroxyguanidine
• Synonyms: N-Hydroxyguanidine; Hydroxyguanidine Hemisulfate; Hydroxyguanidine Sulfate

Database IDs

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.823463
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.5895543
• LogD (pH = 7.4): -3.5115266
• Log P: -1.1751875
• Molar Refractivity: 38.1162 cm^3
• Polarizability: 6.32025 Å^3
• Polar Surface Area: 82.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.81
• LOG S: -1.04
• Solubility (Water): 6.83e+00 g/l

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White to Off-White Solid
• Melting Point: 115-118°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

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.

REFERENCES

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