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860-22-0 molecular structure
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disodium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate

ChemBase ID: 103714
Molecular Formular: C16H8N2Na2O8S2
Molecular Mass: 466.35286
Monoisotopic Mass: 465.95174579
SMILES and InChIs

SMILES:
[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(N/C(=C/3\Nc4c(cc(cc4)S(=O)(=O)[O-])C3=O)/C2=O)cc1
Canonical SMILES:
O=C1/C(=C\2/Nc3c(C2=O)cc(cc3)S(=O)(=O)[O-])/Nc2c1cc(cc2)S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKey:
KHLVKKOJDHCJMG-UHFFFAOYSA-L

Cite this record

CBID:103714 http://www.chembase.cn/molecule-103714.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate
IUPAC Traditional name
disodium 3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate
dipotassium 3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate
Synonyms
INDIGOCARMINE REAGENT GRADE
indigotine
5,5'-indigodisulfonic acid sodium salt
Acid Blue 74
Indigo-5,5'-disulfonic acid disodium salt
Indigocarmine
INDIGO CARMINE
CAS Number
860-22-0
EC Number
212-728-8
PubChem SID
162102904
PubChem CID
53393754
5284351
ATC CODE
V04CH02
Chemspider ID
4447431
Unique Ingredient Identifier
D3741U8K7L
Wikipedia Title
Indigo_carmine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.8254974  H Acceptors 10 
H Donor LogD (pH = 5.5) -3.7404187 
LogD (pH = 7.4) -3.880177  Log P 1.014174 
Molar Refractivity 99.0426 cm3 Polarizability 37.22223 Å3
Polar Surface Area 172.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
10 g/L (25 °C) in water expand Show data source
Apperance
purple solid expand Show data source
Melting Point
>300 °C expand Show data source
Storage Condition
Room Temperature (15-30°C), Protect from light expand Show data source
RTECS
DU3000000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
R:22 expand Show data source
Safety Statements
S:36/37/39 expand Show data source
Purity
Dye Content ~85% expand Show data source
Grade
REAGENT expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia
MP Biomedicals - 02152638 external link
C.I. 73015
Useful in the staining of Negri bodies
Dye content: ~ 85%
MP Biomedicals - 05203322 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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