disodium 2-oxo-2H-chromen-7-yl phosphate

• ChemBase ID: 102335
• Molecular Formular: C9H5Na2O6P
• Molecular Mass: 286.085701
• Monoisotopic Mass: 285.96191307
• SMILES: [Na+].[Na+].[O-]P(=O)([O-])Oc1cc2c(ccc(=O)o2)cc1
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C9H7O6P.2Na/c10-9-4-2-6-1-3-7(5-8(6)14-9)15-16(11,12)13;;/h1-5H,(H2,11,12,13);;/q;2*+1/p-2
• InChIKey: ZDNSAWYACKUVIQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-oxo-2H-chromen-7-yl phosphate
• IUPAC Traditional name: dipotassium 2-oxochromen-7-yl phosphate
• Synonyms: UMBELLIFERONE PHOSPHATE SODIUM SALT

Database IDs

• PubChem SID: 162105808
• PubChem CID: 44120127

CALCULATED PROPERTIES

• Acid pKa: 1.7825803
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5553439
• LogD (pH = 7.4): -2.2873476
• Log P: 0.82592916
• Molar Refractivity: 52.159 cm^3
• Polarizability: 20.54202 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02101201

Crystalline
Sodium salt