bis(1-hydroxyguanidine); sulfuric acid

• ChemBase ID: 106003
• Molecular Formular: C2H12N6O6S
• Molecular Mass: 248.21828
• Monoisotopic Mass: 248.05390313
• SMILES: NC(=N)NO.NC(=N)NO.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.ONC(=N)N.ONC(=N)N
• InChI: InChI=1S/2CH5N3O.H2O4S/c2*2-1(3)4-5;1-5(2,3)4/h2*5H,(H4,2,3,4);(H2,1,2,3,4)
• InChIKey: MTGDDPZRXSDPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-hydroxyguanidine); sulfuric acid
• IUPAC Traditional name: bis(N-hydroxyguanidine); sulfuric acid
• Synonyms: Hydroxyguanidine sulfate salt; HYDROXYGUANIDINE SULFATE

Database IDs

• CAS Number: 6345-29-5; 13115-21-4
• EC Number: 228-749-0
• MDL Number: MFCD00042033
• PubChem SID: 162087651
• PubChem CID: 80667

CALCULATED PROPERTIES

• 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

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02195831

Purity: >98%
Reacts with Nitric Oxide forming an adduct which is a potent, stable vasodilator. Its actions are similar to N^G-hydroxy-L-arginine.

Sigma Aldrich - H7654

Biochem/physiol Actions
An early antitumor agent. Oxidation results in release of NO, and formation of other reactive oxygen species, including peroxynitrite and peroxyl radicals.1 Reacts with NO to form an adduct which is a potent and stable vasodilator.