tris(carbamimidoylurea); phosphoric acid

• ChemBase ID: 295496
• Molecular Formular: C6H21N12O7P
• Molecular Mass: 404.280901
• Monoisotopic Mass: 404.1393777
• SMILES: C(=N)(N)NC(=O)N.OP(=O)(O)O.C(=N)(N)NC(=O)N.C(=N)(N)NC(=O)N
• Canonical SMILES: OP(=O)(O)O.NC(=N)NC(=O)N.NC(=N)NC(=O)N.NC(=N)NC(=O)N
• InChI: InChI=1S/3C2H6N4O.H3O4P/c3*3-1(4)6-2(5)7;1-5(2,3)4/h3*(H6,3,4,5,6,7);(H3,1,2,3,4)
• InChIKey: CXFAOJNAGIRHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(carbamimidoylurea); phosphoric acid
• IUPAC Traditional name: phosphoric acid; tris(urea, (aminoiminomethyl)-)
• Synonyms: Guanylurea phosphate; 磷酸脒基脲

Database IDs

• CAS Number: 17675-60-4
• EC Number: 241-659-6
• MDL Number: MFCD00065097
• PubChem SID: 180681027
• PubChem CID: 73995051

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: 178-182°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98+%