6'-(acetyloxy)-5-nitro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate

• ChemBase ID: 175234
• Molecular Formular: C24H15NO9
• Molecular Mass: 461.3772
• Monoisotopic Mass: 461.07468107
• SMILES: c1cc(cc2c1C1(c3c(O2)cc(cc3)OC(=O)C)OC(=O)c2c1ccc(c2)[N+](=O)[O-])OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3ccc(c2)[N+](=O)[O-])ccc(c1)OC(=O)C
• InChI: InChI=1S/C24H15NO9/c1-12(26)31-15-4-7-19-21(10-15)33-22-11-16(32-13(2)27)5-8-20(22)24(19)18-6-3-14(25(29)30)9-17(18)23(28)34-24/h3-11H,1-2H3
• InChIKey: BQPPOWMXCZRFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-(acetyloxy)-5-nitro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• IUPAC Traditional name: 6'-(acetyloxy)-5-nitro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
• Synonyms: 3',6'-Bis(acetyloxy)-5-nitrospiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one; 5-Nitrofluorescein Diacetate

Database IDs

• CAS Number: 14926-29-5
• PubChem SID: 164231144
• PubChem CID: 85787

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6419797
• LogD (pH = 7.4): 3.6419797
• Log P: 3.6419797
• Molar Refractivity: 116.8478 cm^3
• Polarizability: 44.034912 Å^3
• Polar Surface Area: 133.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Light Orange Solid
• Melting Point: 220-229°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer

DETAILS

Toronto Research Chemicals - N495865

Intermediate for the synthesis of 5-aminofluorescein and fluorescein 5-isothiocyanate.