{6'-butoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yloxy}(methoxy)phosphinic acid

• ChemBase ID: 173435
• Molecular Formular: C25H23O8P
• Molecular Mass: 482.419081
• Monoisotopic Mass: 482.11305433
• SMILES: P(=O)(Oc1ccc2c(c1)Oc1c(C32c2c(C(=O)O3)cccc2)ccc(c1)OCCCC)(O)OC
• Canonical SMILES: CCCCOc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OP(=O)(OC)O
• InChI: InChI=1S/C25H23O8P/c1-3-4-13-30-16-9-11-20-22(14-16)31-23-15-17(33-34(27,28)29-2)10-12-21(23)25(20)19-8-6-5-7-18(19)24(26)32-25/h5-12,14-15H,3-4,13H2,1-2H3,(H,27,28)
• InChIKey: GWWJRRTUWNPCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6'-butoxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yloxy}(methoxy)phosphinic acid
• IUPAC Traditional name: 6'-butoxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yloxy(methoxy)phosphinic acid
• Synonyms: O-Methyl-O-(N-butylfluorescein)phosphate

Database IDs

• CAS Number: 887406-94-2
• PubChem SID: 164229345
• PubChem CID: 45039778

CALCULATED PROPERTIES

• Acid pKa: 1.4280754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7064638
• LogD (pH = 7.4): 2.6979425
• Log P: 5.0742316
• Molar Refractivity: 124.9312 cm^3
• Polarizability: 48.217377 Å^3
• Polar Surface Area: 100.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Foam
• Melting Point: 103-108°C

DETAILS

Toronto Research Chemicals - M294423

A fluorogenic substrate.