bis(carbamimidoylurea); sulfuric acid

• ChemBase ID: 110396
• Molecular Formular: C4H14N8O6S
• Molecular Mass: 302.26896
• Monoisotopic Mass: 302.07570121
• SMILES: OS(=O)(=O)O.NC(=N)NC(=O)N.NC(=N)NC(=O)N
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NC(=O)N.NC(=N)NC(=O)N
• InChI: InChI=1S/2C2H6N4O.H2O4S/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)
• InChIKey: IATXFPUBPMZBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(carbamimidoylurea); sulfuric acid
• IUPAC Traditional name: sulfuric acid; bis(urea, (aminoiminomethyl)-)
• Synonyms: Dicyanodiamidine sulfate; N-Guanylurea sulfate; DICYANDIAMIDINE SULFATE PRACTICAL GRADE; N-硫酸脒基脲

Database IDs

• CAS Number: 591-01-5
• EC Number: 209-697-8
• MDL Number: MFCD00035565
• Beilstein Number: 6099371
• Merck Index: 143093
• PubChem SID: 162095870
• PubChem CID: 11555

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: ca 195°C dec.

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%
• Grade: PRACTICAL

DETAILS

MP Biomedicals - 05214843

MP Biomedicals Rare Chemical collection