6'-butoxy-3'-hydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

• ChemBase ID: 163418
• Molecular Formular: C24H20O5
• Molecular Mass: 388.4126
• Monoisotopic Mass: 388.13107374
• SMILES: c1(ccc2c(c1)Oc1c(C32c2c(C(=O)O3)cccc2)ccc(c1)OCCCC)O
• Canonical SMILES: CCCCOc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O
• InChI: InChI=1S/C24H20O5/c1-2-3-12-27-16-9-11-20-22(14-16)28-21-13-15(25)8-10-19(21)24(20)18-7-5-4-6-17(18)23(26)29-24/h4-11,13-14,25H,2-3,12H2,1H3
• InChIKey: UMLSFGLXYOSGJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-butoxy-3'-hydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one
• IUPAC Traditional name: 6'-butoxy-3'-hydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one
• Synonyms: 3'-Butoxy-6'-hydroxy-spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one; N-Butylfluorescein

Database IDs

• CAS Number: 335193-91-4
• PubChem SID: 162257553
• PubChem CID: 45038522

CALCULATED PROPERTIES

• Acid pKa: 9.0200405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3500056
• LogD (pH = 7.4): 5.339907
• Log P: 5.350136
• Molar Refractivity: 109.576 cm^3
• Polarizability: 41.832085 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 203-205°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B691750

A fluorogenic substrate.