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21811-74-5 molecular structure
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5-[(dichloro-1,3,5-triazin-2-yl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid hydrochloride

ChemBase ID: 130876
Molecular Formular: C23H13Cl3N4O5
Molecular Mass: 531.73212
Monoisotopic Mass: 529.99515258
SMILES and InChIs

SMILES:
c1cc(c(cc1Nc1nc(nc(n1)Cl)Cl)C(=O)O)c1c2ccc(cc2oc2cc(=O)ccc12)O.Cl
Canonical SMILES:
Oc1ccc2c(c1)oc1c(c2c2ccc(cc2C(=O)O)Nc2nc(Cl)nc(n2)Cl)ccc(=O)c1.Cl
InChI:
InChI=1S/C23H12Cl2N4O5.ClH/c24-21-27-22(25)29-23(28-21)26-10-1-4-13(16(7-10)20(32)33)19-14-5-2-11(30)8-17(14)34-18-9-12(31)3-6-15(18)19;/h1-9,30H,(H,32,33)(H,26,27,28,29);1H
InChIKey:
CEKSHCAIHGNWBK-UHFFFAOYSA-N

Cite this record

CBID:130876 http://www.chembase.cn/molecule-130876.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(dichloro-1,3,5-triazin-2-yl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid hydrochloride
IUPAC Traditional name
5-[(dichloro-1,3,5-triazin-2-yl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid hydrochloride
Synonyms
DTAF
5-([4,6-Dichlorotriazin-2-yl]amino)fluorescein hydrochloride
CAS Number
21811-74-5
MDL Number
MFCD00051407
PubChem SID
162225154
24862551
24893242
PubChem CID
16212338

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16212338 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2823915  H Acceptors
H Donor LogD (pH = 5.5) 3.5272896 
LogD (pH = 7.4) 0.8725684  Log P 4.6056476 
Molar Refractivity 139.3056 cm3 Polarizability 46.578434 Å3
Polar Surface Area 134.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Fluorescence
λex 492 nm; λem 514 nm in 0.1 M Tris pH 9.0 expand Show data source
λex 495 nm; λem 516 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
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (HPLC) expand Show data source
≥99.0% (TLC) expand Show data source
Suitability
suitable for fluorescence expand Show data source
Product Line
BioReagent expand Show data source
Empirical Formula (Hill Notation)
C23H12Cl2N4O5 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36565 external link
Application
A fluorescein derivative which reacts with amino groups and N-terminal amino acids of proteins at neutral pH.
Other Notes
Fluorescent label for proteins, similar to FITC in terms of spectral properties but of superior purity and stability; max. absorption at 495 nm, emission at 525 nm1; Used for labeling concanavalin A to produce a suitable probe for the detection of glycoproteins in higher-percentage SDS/polyacrylamide gels2
Sigma Aldrich - D0531 external link
Application
A fluorescein derivative which reacts with amino groups and N-terminal amino acids of proteins at neutral pH.
包装
1 g in glass bottle
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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