bis(carbamimidoylurea) sulfuric acid hydrate

• ChemBase ID: 146725
• Molecular Formular: C4H16N8O7S
• Molecular Mass: 320.28424
• Monoisotopic Mass: 320.08626589
• SMILES: C(=N)(N)NC(=O)N.C(=N)(N)NC(=O)N.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NC(=O)N.NC(=N)NC(=O)N.O
• InChI: InChI=1S/2C2H6N4O.H2O4S.H2O/c2*3-1(4)6-2(5)7;1-5(2,3)4;/h2*(H6,3,4,5,6,7);(H2,1,2,3,4);1H2
• InChIKey: DZDHHDIWWOAIGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(carbamimidoylurea) sulfuric acid hydrate
• IUPAC Traditional name: sulfuric acid bis(urea, (aminoiminomethyl)-) hydrate
• Synonyms: N-Guanylurea sulfate salt hydrate; N-脒基脲 硫酸盐 水合物

Database IDs

• CAS Number: 207300-86-5
• MDL Number: MFCD00150349
• PubChem SID: 162240917; 24856542
• PubChem CID: 16211776

CALCULATED PROPERTIES

• Acid pKa: 13.471728
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -3.780919
• LogD (pH = 7.4): -2.3057442
• Log P: -1.638943
• Molar Refractivity: 33.9793 cm^3
• Polarizability: 8.76525 Å^3
• Polar Surface Area: 104.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: [H2NC(=NH)NHCONH2]2·H2SO4 · xH2O

DETAILS

Sigma Aldrich - 273457

Packaging
25 g in glass bottle