phosphoric acid; urea

• ChemBase ID: 152525
• Molecular Formular: CH7N2O5P
• Molecular Mass: 158.050441
• Monoisotopic Mass: 158.00925796
• SMILES: C(=O)(N)N.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.NC(=O)N
• InChI: InChI=1S/CH4N2O.H3O4P/c2-1(3)4;1-5(2,3)4/h(H4,2,3,4);(H3,1,2,3,4)
• InChIKey: DZHMRSPXDUUJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phosphoric acid; urea
• IUPAC Traditional name: phosphoric acid; urea
• Synonyms: Urea phosphate salt; 尿素 磷酸盐

Database IDs

• CAS Number: 4861-19-2
• EC Number: 225-464-3
• MDL Number: MFCD00012602
• Beilstein Number: 3709707
• PubChem SID: 24873576; 162246670
• PubChem CID: 20994

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: soluble50 mg/mL, clear
• Melting Point: 116-118 °C (dec.)(lit.)

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (N)
• Linear Formula: NH2CONH2 · H3PO4

DETAILS

Sigma Aldrich - 51462

Packaging
250 g in poly bottle