bis(guanidine); sulfuric acid

• ChemBase ID: 147487
• Molecular Formular: C2H12N6O4S
• Molecular Mass: 216.21948
• Monoisotopic Mass: 216.06407389
• SMILES: C(=N)(N)N.C(=N)(N)N.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NC(=N)N.NC(=N)N
• InChI: InChI=1S/2CH5N3.H2O4S/c2*2-1(3)4;1-5(2,3)4/h2*(H5,2,3,4);(H2,1,2,3,4)
• InChIKey: UYAKTBUPMOOXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(guanidine); sulfuric acid
• IUPAC Traditional name: bis(guanidine); sulfuric acid
• Synonyms: Guanidine sulfate salt; 胍 硫酸盐

Database IDs

• CAS Number: 594-14-9
• EC Number: 209-826-8
• MDL Number: MFCD00013115
• Beilstein Number: 3632154
• PubChem SID: 162241675; 24873466; 24858588
• PubChem CID: 2735051

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.569452
• LogD (pH = 7.4): -5.594027
• Log P: -0.841552
• Molar Refractivity: 13.7708 cm^3
• Polarizability: 6.279968 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: -3.034349

PROPERTIES

Physical Property

• Melting Point: 290-293 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (NT); 99%
• Grade: purum
• Impurities: ≤1% water(Lit.)
• Linear Formula: [NH2C(=NH)NH2]2 · H2SO4

DETAILS

Sigma Aldrich - 307394

Packaging
100, 500 g in poly bottle