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127770-45-0 molecular structure
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3',6'-bis(acetyloxy)-2',7'-dichloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid; 3',6'-bis(acetyloxy)-2',7'-dichloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid

ChemBase ID: 156035
Molecular Formular: C50H28Cl4O18
Molecular Mass: 1058.55852
Monoisotopic Mass: 1056.00297478
SMILES and InChIs

SMILES:
CC(=O)Oc1cc2c(cc1Cl)C1(c3ccc(cc3C(=O)O1)C(=O)O)c1cc(c(cc1O2)OC(=O)C)Cl.CC(=O)Oc1cc2c(cc1Cl)C1(c3cc(ccc3C(=O)O1)C(=O)O)c1cc(c(cc1O2)OC(=O)C)Cl
Canonical SMILES:
CC(=O)Oc1cc2Oc3cc(OC(=O)C)c(cc3C3(c2cc1Cl)OC(=O)c1c3cc(cc1)C(=O)O)Cl.CC(=O)Oc1cc2Oc3cc(OC(=O)C)c(cc3C3(c2cc1Cl)OC(=O)c1c3ccc(c1)C(=O)O)Cl
InChI:
InChI=1S/2C25H14Cl2O9/c1-10(28)33-21-8-19-15(6-17(21)26)25(14-4-3-12(23(30)31)5-13(14)24(32)36-25)16-7-18(27)22(34-11(2)29)9-20(16)35-19;1-10(28)33-21-8-19-15(6-17(21)26)25(14-5-12(23(30)31)3-4-13(14)24(32)36-25)16-7-18(27)22(34-11(2)29)9-20(16)35-19/h2*3-9H,1-2H3,(H,30,31)
InChIKey:
LZMPJBOMBCYYMP-UHFFFAOYSA-N

Cite this record

CBID:156035 http://www.chembase.cn/molecule-156035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3',6'-bis(acetyloxy)-2',7'-dichloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid; 3',6'-bis(acetyloxy)-2',7'-dichloro-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid
IUPAC Traditional name
3',6'-bis(acetyloxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid; 3',6'-bis(acetyloxy)-2',7'-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-6-carboxylic acid
Synonyms
5(6)-Carboxy-2′,7′-dichlorofluorescein diacetate
CAS Number
127770-45-0
MDL Number
MFCD08459585
Beilstein Number
7505106
PubChem SID
24853092
162250173
PubChem CID
16211578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
21884 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.832692  H Acceptors
H Donor LogD (pH = 5.5) 2.8970404 
LogD (pH = 7.4) 1.3206042  Log P 4.5676675 
Molar Refractivity 126.3889 cm3 Polarizability 48.389904 Å3
Polar Surface Area 125.43 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMF: soluble expand Show data source
DMSO: soluble expand Show data source
methanol: soluble expand Show data source
Melting Point
210 °C (dec.)(lit.) expand Show data source
Fluorescence
λex 470 nm; λem 529 nm in 0.1 M Tris pH 8.0 (esterase) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥85% (HPCE) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C25H14Cl2O9 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 21884 external link
Analysis Note
Excmax: 504 nm (Lit.)
Other Notes
Intracellular esterase substrate with low sensitivity of fluorescence to intracellar pH1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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