5'-[(acetyloxy)mercurio]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-4'-ylmercurio acetate

• ChemBase ID: 156525
• Molecular Formular: C24H16Hg2O9
• Molecular Mass: 849.55844
• Monoisotopic Mass: 852.02071809
• SMILES: CC(=O)O[Hg]c1c(ccc2c1Oc1c(ccc(c1[Hg]OC(=O)C)O)C12c2ccccc2C(=O)O1)O
• Canonical SMILES: CC(=O)O[Hg]c1c(O)ccc2c1Oc1c([Hg]OC(=O)C)c(O)ccc1C12OC(=O)c2c1cccc2
• InChI: InChI=1S/C20H10O5.2C2H4O2.2Hg/c21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;2*1-2(3)4;;/h1-8,21-22H;2*1H3,(H,3,4);;/q;;;2*+1/p-2
• InChIKey: QSZMOZPZBXFCDN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 5'-[(acetyloxy)mercurio]-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-4'-ylmercurio acetate
• IUPAC Traditional name: 5'-[(acetyloxy)mercurio]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-ylmercurio acetate
• Synonyms: Fluorescein mercuric acetate; FMA; 4′,5′-Bis(acetoxymercuri)fluorescein; 4′,5′-双(乙氧基汞)荧光素; 乙酸汞荧光素

Database IDs

• CAS Number: 32382-27-7
• EC Number: 222-673-1
• MDL Number: MFCD01632792
• PubChem SID: 162250662; 24870613
• PubChem CID: 16683084

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• Acid pKa: 8.494656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0946616
• LogD (pH = 7.4): 1.0609514
• Log P: 1.0951
• Molar Refractivity: 113.4849 cm^3
• Polarizability: 58.141953 Å^3
• Polar Surface Area: 128.59 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Melting Point: ≥300 °C
• Fluorescence: λex 499 nm; λem 520 nm in 1 M NaOH

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2025
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-33-50/53
• Safety Statements: 13-28-36-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2025 6.1/PG 2

Product Information

• Purity: ~90% (UV)
• Quality: for the determination of disulfide groups
• Empirical Formula (Hill Notation): C24H16Hg2O9

DETAILS

Sigma Aldrich - 46980

Other Notes
For the assay of disulfide groups by fluorescence quenching1,2; Irreversible inhibitor of calf sorbital dehydrogenase3