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205391-02-2 molecular structure
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6'-(acetyloxy)-5,6-diamino-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate

ChemBase ID: 154170
Molecular Formular: C24H18N2O7
Molecular Mass: 446.40892
Monoisotopic Mass: 446.11140093
SMILES and InChIs

SMILES:
CC(=O)Oc1ccc2c(c1)Oc1cc(ccc1C12c2cc(c(cc2C(=O)O1)N)N)OC(=O)C
Canonical SMILES:
CC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(N)c(c2)N)ccc(c1)OC(=O)C
InChI:
InChI=1S/C24H18N2O7/c1-11(27)30-13-3-5-16-21(7-13)32-22-8-14(31-12(2)28)4-6-17(22)24(16)18-10-20(26)19(25)9-15(18)23(29)33-24/h3-10H,25-26H2,1-2H3
InChIKey:
PTSUYDXEEKDBQU-UHFFFAOYSA-N

Cite this record

CBID:154170 http://www.chembase.cn/molecule-154170.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6'-(acetyloxy)-5,6-diamino-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
IUPAC Traditional name
6'-(acetyloxy)-5,6-diamino-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl acetate
Synonyms
4,5-Diaminofluorescein diacetate
DAF-2 DA
5,6-Diaminofluorescein diacetate
CAS Number
205391-02-2
MDL Number
MFCD05865101
PubChem SID
24873351
162248309
PubChem CID
6603693

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
50277 external link Add to cart Please log in.
Data Source Data ID
PubChem 6603693 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.043756  LogD (pH = 7.4) 2.0441387 
Log P 2.0441434  Molar Refractivity 118.9239 cm3
Polarizability 44.387077 Å3 Polar Surface Area 140.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 491 nm; λem 513 nm expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C24H18N2O7 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 50277 external link
Application
Cell permeable analog of DAF-2 used in fluorimetric detection of nitric oxide/NOS after esterase hydrolysis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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