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3564-26-9 molecular structure
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3-[(E)-2-(2,4-dihydroxyphenyl)diazen-1-yl]-4-hydroxybenzene-1-sulfonic acid sodium

ChemBase ID: 131118
Molecular Formular: C12H10N2NaO6S
Molecular Mass: 333.27237
Monoisotopic Mass: 333.01572633
SMILES and InChIs

SMILES:
c1cc(c(cc1O)O)/N=N/c1cc(ccc1O)S(=O)(=O)O.[Na]
Canonical SMILES:
Oc1ccc(c(c1)O)/N=N/c1cc(ccc1O)S(=O)(=O)O.[Na]
InChI:
InChI=1S/C12H10N2O6S.Na/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16;/h1-6,15-17H,(H,18,19,20);/b14-13+;
InChIKey:
NSRJKPVLFYGMNR-IERUDJENSA-N

Cite this record

CBID:131118 http://www.chembase.cn/molecule-131118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(E)-2-(2,4-dihydroxyphenyl)diazen-1-yl]-4-hydroxybenzene-1-sulfonic acid sodium
IUPAC Traditional name
3-[(E)-2-(2,4-dihydroxyphenyl)diazen-1-yl]-4-hydroxybenzenesulfonic acid sodium
Synonyms
Mordant Red 5
Anthracene Chrome Red A
CAS Number
3564-26-9
EC Number
222-644-3
MDL Number
MFCD00056115
PubChem SID
162225396
PubChem CID
71308390
Color Index Number
14290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71308390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -2.851634  H Acceptors
H Donor LogD (pH = 5.5) 0.26237458 
LogD (pH = 7.4) -0.21202621  Log P 0.4920984 
Molar Refractivity 76.9422 cm3 Polarizability 28.141268 Å3
Polar Surface Area 139.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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