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50662-99-2 molecular structure
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trisodium 2,5-dichloro-4-(4-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzene-1-sulfonate

ChemBase ID: 103514
Molecular Formular: C25H15Cl3N9Na3O10S3
Molecular Mass: 872.96421
Monoisotopic Mass: 870.88626661
SMILES and InChIs

SMILES:
[Na+].[Na+].[Na+].Cc1nn(c(O)c1/N=N/c1c(ccc(Nc2nc(Cl)nc(Nc3ccc(cc3)S(=O)(=O)[O-])n2)c1)S(=O)(=O)[O-])c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-]
Canonical SMILES:
Clc1nc(nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])Nc1ccc(c(c1)/N=N/c1c(C)nn(c1O)c1cc(Cl)c(cc1Cl)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C25H18Cl3N9O10S3.3Na/c1-11-21(22(38)37(36-11)18-9-16(27)20(10-15(18)26)50(45,46)47)35-34-17-8-13(4-7-19(17)49(42,43)44)30-25-32-23(28)31-24(33-25)29-12-2-5-14(6-3-12)48(39,40)41;;;/h2-10,38H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;;/q;3*+1/p-3
InChIKey:
QXJTZPSZQDHAKZ-UHFFFAOYSA-K

Cite this record

CBID:103514 http://www.chembase.cn/molecule-103514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trisodium 2,5-dichloro-4-(4-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzene-1-sulfonate
IUPAC Traditional name
tripotassium 2,5-dichloro-4-(4-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-5-hydroxy-3-methylpyrazol-1-yl)benzenesulfonate
trisodium 2,5-dichloro-4-(4-{2-[5-({4-chloro-6-[(4-sulfonatophenyl)amino]-1,3,5-triazin-2-yl}amino)-2-sulfonatophenyl]diazen-1-yl}-5-hydroxy-3-methylpyrazol-1-yl)benzenesulfonate
Synonyms
Cibacron Brilliant Yellow 3G-P
REACTIVE YELLOW 2
Reactive yellow 2
Cibacron Brilliant Yellow 3G-P
CAS Number
50662-99-2
EC Number
256-692-1
MDL Number
MFCD00009778
PubChem SID
24853688
162090998
PubChem CID
6364601
Color Index Number
18972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6364601 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4481013  H Acceptors 18 
H Donor LogD (pH = 5.5) -1.4526114 
LogD (pH = 7.4) -2.394914  Log P -2.436848 
Molar Refractivity 181.503 cm3 Polarizability 69.67981 Å3
Polar Surface Area 297.1 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Absorption Wavelength
λmax 404 nm expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
Dye Content ~65% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C25H19Cl3N9NaO10S3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02152018 external link
C.I. 18972
Dye Content: ~ 65%
Sigma Aldrich - 228478 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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