guanidine; phosphoric acid

• ChemBase ID: 156825
• Molecular Formular: CH8N3O4P
• Molecular Mass: 157.065681
• Monoisotopic Mass: 157.02524238
• SMILES: C(=N)(N)N.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.NC(=N)N
• InChI: InChI=1S/CH5N3.H3O4P/c2-1(3)4;1-5(2,3)4/h(H5,2,3,4);(H3,1,2,3,4)
• InChIKey: CEDDGDWODCGBFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: guanidine; phosphoric acid
• IUPAC Traditional name: guanidine; phosphoric acid
• Synonyms: Guanidine phosphate monobasic

Database IDs

• CAS Number: 5423-22-3
• EC Number: 226-551-9
• MDL Number: MFCD00066148
• Beilstein Number: 3709508
• PubChem SID: 162250962
• PubChem CID: 160593

CALCULATED PROPERTIES

• Acid pKa: 1.7961261
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3916447
• LogD (pH = 7.4): -3.9718332
• Log P: -1.0201038
• Molar Refractivity: 14.6519 cm^3
• Polarizability: 5.927813 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear, colorless
• Melting Point: 128-131 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-36/38
• Safety Statements: 26-37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T)
• Linear Formula: NH2C(=NH)NH2 · H3PO4