bis(1-(2-sulfanylethyl)guanidine); sulfuric acid

• ChemBase ID: 156064
• Molecular Formular: C6H20N6O4S3
• Molecular Mass: 336.4558
• Monoisotopic Mass: 336.07081615
• SMILES: C(CS)NC(=N)N.C(CS)NC(=N)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.SCCNC(=N)N.SCCNC(=N)N
• InChI: InChI=1S/2C3H9N3S.H2O4S/c2*4-3(5)6-1-2-7;1-5(2,3)4/h2*7H,1-2H2,(H4,4,5,6);(H2,1,2,3,4)
• InChIKey: XJKZAAUVINNNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-(2-sulfanylethyl)guanidine); sulfuric acid
• IUPAC Traditional name: bis(1-(2-sulfanylethyl)guanidine); sulfuric acid
• Synonyms: MEG hemisulfate salt; Mercaptoethylguanidine hemisulfate salt

Database IDs

• CAS Number: 3979-00-8
• MDL Number: MFCD03789572
• PubChem SID: 162250202; 24897374
• PubChem CID: 16219710

CALCULATED PROPERTIES

• Acid pKa: 9.775057
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -2.9438674
• LogD (pH = 7.4): -2.207687
• Log P: 0.0551402
• Molar Refractivity: 43.1083 cm^3
• Polarizability: 12.325897 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%
• Shipped in: wet ice
• Linear Formula: H2NC(=NH)NHSCH2CH3 · 1/2 H2SO4

DETAILS

Sigma Aldrich - M9940

Application
Selective iNOS inhibitor and scavenger of peroxynitrite.
Biochem/physiol Actions
Demonstrates potent antiinflammatory effects in an animal model of airway infection that mimics human cystic fibrosis.1