disodium hydrate 4-methyl-2-oxo-2H-chromen-7-yl phosphate

• ChemBase ID: 185535
• Molecular Formular: C10H9Na2O7P
• Molecular Mass: 318.127561
• Monoisotopic Mass: 317.98812782
• SMILES: P(=O)(Oc1cc2oc(=O)cc(c2cc1)C)([O-])[O-].[Na+].[Na+].O
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(cc2)OP(=O)([O-])[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C10H9O6P.2Na.H2O/c1-6-4-10(11)15-9-5-7(2-3-8(6)9)16-17(12,13)14;;;/h2-5H,1H3,(H2,12,13,14);;;1H2/q;2*+1;/p-2
• InChIKey: GGDLQZOJOPILIV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium hydrate 4-methyl-2-oxo-2H-chromen-7-yl phosphate
• IUPAC Traditional name: disodium hydrate 4-methyl-2-oxochromen-7-yl phosphate

Database IDs

• PubChem SID: 164241445
• PubChem CID: 44655256

CALCULATED PROPERTIES

• Acid pKa: 1.7821348
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2559819
• LogD (pH = 7.4): -1.98815
• Log P: 1.1253238
• Molar Refractivity: 56.441 cm^3
• Polarizability: 22.351347 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 Na+, H2O
• Classification: Derivatives & analogs of Natural Compounds