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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: 130783
Molecular Formular: C16H8N2Na2O8S2
Molecular Mass: 466.35286
Monoisotopic Mass: 465.95174579
SMILES and InChIs

SMILES:
c1cc2c(cc1S(=O)(=O)[O-])C(=O)/C(=C\1/C(=O)c3cc(ccc3N1)S(=O)(=O)[O-])/N2.[Na+].[Na+]
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/b14-13+;;
InChIKey:
KHLVKKOJDHCJMG-QDBORUFSSA-L

Cite this record

CBID:130783 http://www.chembase.cn/molecule-130783.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
Synonyms
Indigo carmine solution
Acid Blue 74
Indigo-5,5′-disulfonic acid disodium salt
Indigocarmine
Indigo-5,5'-disulfonic acid disodium salt
C.I. 73051
Indigo carmine
Sodium 3,3'-dioxo-[2,2'-biindolinylidene]-5,5'-disulfonate
靛蓝胭脂红 溶液
酸性蓝 74
靛胭脂
靛蓝-5,5′-二磺酸 二钠盐
靛蓝胭脂红
CAS Number
860-22-0
EC Number
212-728-8
231-791-2
MDL Number
MFCD00005723
Beilstein Number
4103904
Merck Index
144944
PubChem SID
162225061
24847997
24880529
PubChem CID
5284351
Color Index Number
73015
E Number
E132

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)
Melting Point
>300°C expand Show data source
Density
1.01 g/mL at 20 °C expand Show data source
Refractive Index
n20/D 1.335 expand Show data source
Absorption Wavelength
λmax 608 nm 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
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
22-24/25 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves expand Show data source
Purity
≥90.0% expand Show data source
≥97.5% expand Show data source
≥98.0% (HPLC) expand Show data source
95+% expand Show data source
Grade
analytical standard expand Show data source
certified by the Biological Stain Commission expand Show data source
for microscopy (Bact., Hist.) expand Show data source
indicator (pH 11.5-14.0) expand Show data source
JIS special grade expand Show data source
SAJ first grade expand Show data source
Compostion
Dye content, ~85% expand Show data source
Dye content, 85% expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Loss on Drying
≤5% loss on drying expand Show data source
Empirical Formula (Hill Notation)
C16H8N2Na2O8S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 55928 external link
General description
Visit our Titration Center to learn more.
Sigma Aldrich - 131164 external link
Packaging
25, 100 g in glass bottle
Suitability
Used as a collagen stain and in procedures using red nuclear stains.

REFERENCES

REFERENCES

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PATENTS

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