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72088-94-9 molecular structure
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3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one; acetic acid

ChemBase ID: 163744
Molecular Formular: C22H16O7
Molecular Mass: 392.35824
Monoisotopic Mass: 392.08960285
SMILES and InChIs

SMILES:
c1cc(cc2c1C1(c3c(O2)cc(cc3)O)c2c(C(=O)O1)cccc2)O.CC(=O)O
Canonical SMILES:
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O.CC(=O)O
InChI:
InChI=1S/C20H12O5.C2H4O2/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;1-2(3)4/h1-10,21-22H;1H3,(H,3,4)
InChIKey:
CPRVUBZYHZGASQ-UHFFFAOYSA-N

Cite this record

CBID:163744 http://www.chembase.cn/molecule-163744.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one; acetic acid
IUPAC Traditional name
acetic acid; fluorescein
Synonyms
3',6'-Dihydroxy-3-oxo-spiro[isobenzofuran-1(3H),9'-[9H]xanthene]-ar-carboxylic Acid
Fluoresceincarboxylic Acid
5(6)-Carboxyfluorescein
CAS Number
72088-94-9
PubChem SID
162257879
PubChem CID
2734982

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C178315 external link Add to cart
PubChem 2734982 external link
Data Source Data ID Price
TRC
C178315 external link Add to cart Please log in.
Data Source Data ID
PubChem 2734982 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.719013  H Acceptors
H Donor LogD (pH = 5.5) 3.8800821 
LogD (pH = 7.4) 3.8598857  Log P 3.8803427 
Molar Refractivity 91.2201 cm3 Polarizability 34.4024 Å3
Polar Surface Area 75.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Dark-Orange to Brown Solid expand Show data source
Melting Point
>250°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C178315 external link
A useful reagent for the preparation of hydrolytically stable fluorescent conjugates and is a useful starting material for the synthesis of other fluorescein-derives reagent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Theisen, P., et al.: Tetrahedron Lett., 33, 5033 (1992)
  • • Mattingly, P.: Bioconjgate Chem., 3, 430 (1992, Bertrand, R., et al.: Biochemistry, 34, 9500 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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