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14528-64-4 molecular structure
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dipotassium 4-nitro-2-(sulfonatooxy)benzen-1-olate

ChemBase ID: 102529
Molecular Formular: C6H3K2NO7S
Molecular Mass: 311.35212
Monoisotopic Mass: 310.8904358
SMILES and InChIs

SMILES:
[K+].[K+].[O-]c1c(OS(=O)(=O)[O-])cc(cc1)[N+](=O)[O-]
Canonical SMILES:
[O-]c1ccc(cc1OS(=O)(=O)[O-])[N+](=O)[O-].[K+].[K+]
InChI:
InChI=1S/C6H5NO7S.2K/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13;;/h1-3,8H,(H,11,12,13);;/q;2*+1/p-2
InChIKey:
CKWWBDCAYRJAJB-UHFFFAOYSA-L

Cite this record

CBID:102529 http://www.chembase.cn/molecule-102529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dipotassium 4-nitro-2-(sulfonatooxy)benzen-1-olate
IUPAC Traditional name
dipotassium ion 4-nitro-2-(sulfonatooxy)benzenolate
dipotassium 4-nitro-2-(sulfonatooxy)benzenolate
Synonyms
4-Nitrocatechol sulfate dipotassium salt
2-Hydroxy-5-nitrophenyl sulfate
p-Nitrocatechol sulfate dipotassium salt
2-HYDROXY-5-NITROPHENYL SULFATE DIPOTASSIUM SALT
4-Nitrocatechol sulfate dipotassium salt
2-羟基-5-硝基苯硫酸盐 二钾盐 一水合物
2-羟基-5-硝基苯硫酸盐
4-硝基儿茶酚硫酸盐 二钾盐
CAS Number
14528-64-4
EC Number
238-550-0
MDL Number
MFCD00007465
Beilstein Number
3805018
PubChem SID
162088673
24897816
PubChem CID
16219779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16219779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.001355  H Acceptors
H Donor LogD (pH = 5.5) -0.8978543 
LogD (pH = 7.4) -1.0446646  Log P 1.480786 
Molar Refractivity 56.7649 cm3 Polarizability 18.150858 Å3
Polar Surface Area 135.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
yellow crystalline expand Show data source
Storage Condition
0°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02102021 external link
Dipotassium Salt
Yellow crystals
Chromogenic substrate for sulfatase
Sigma Aldrich - N7251 external link
包装
1, 5 g in glass bottle
100, 500 mg in glass bottle
Substrates
Chromogenic sulfatase substrate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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