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6406-56-0 molecular structure
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sodium 4-(2-{4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]phenyl}diazen-1-yl)benzene-1-sulfonate

ChemBase ID: 103694
Molecular Formular: C22H15N4NaO4S
Molecular Mass: 454.43367
Monoisotopic Mass: 454.07117026
SMILES and InChIs

SMILES:
[Na+].Oc1ccc2ccccc2c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-]
Canonical SMILES:
Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)[O-])cccc2.[Na+]
InChI:
InChI=1S/C22H16N4O4S.Na/c27-21-14-5-15-3-1-2-4-20(15)22(21)26-25-17-8-6-16(7-9-17)23-24-18-10-12-19(13-11-18)31(28,29)30;/h1-14,27H,(H,28,29,30);/q;+1/p-1
InChIKey:
QERXHBDEEFLTOL-UHFFFAOYSA-M

Cite this record

CBID:103694 http://www.chembase.cn/molecule-103694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 4-(2-{4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]phenyl}diazen-1-yl)benzene-1-sulfonate
IUPAC Traditional name
potassium 4-(2-{4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]phenyl}diazen-1-yl)benzenesulfonate
Synonyms
ACID RED 151
CAS Number
6406-56-0
EC Number
229-029-9
PubChem SID
162103096
PubChem CID
23700829

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02152611 external link Add to cart Please log in.
Data Source Data ID
PubChem 23700829 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.3127172  H Acceptors
H Donor LogD (pH = 5.5) 4.275456 
LogD (pH = 7.4) 4.2754025  Log P 4.6528006 
Molar Refractivity 122.6279 cm3 Polarizability 45.387928 Å3
Polar Surface Area 126.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
DB7084500 expand Show data source
MSDS Link
Download expand Show data source
Purity
Dye Content ~40% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152611 external link
C.I. 26900
Dye content: ~ 40%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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