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4196-99-0 molecular structure
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2-[2-(2-oxo-1,2-dihydronaphthalen-1-ylidene)hydrazin-1-yl]-5-[2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonic acid

ChemBase ID: 126147
Molecular Formular: C22H16N4O7S2
Molecular Mass: 512.51504
Monoisotopic Mass: 512.04604087
SMILES and InChIs

SMILES:
O=S(=O)(O)c1ccc(/N=N/c2ccc(c(c2)S(=O)(=O)O)N/N=C\2/c3ccccc3C=CC2=O)cc1
Canonical SMILES:
O=C1C=Cc2c(/C/1=N/Nc1ccc(cc1S(=O)(=O)O)/N=N/c1ccc(cc1)S(=O)(=O)O)cccc2
InChI:
InChI=1S/C22H16N4O7S2/c27-20-12-5-14-3-1-2-4-18(14)22(20)26-25-19-11-8-16(13-21(19)35(31,32)33)24-23-15-6-9-17(10-7-15)34(28,29)30/h1-13,25H,(H,28,29,30)(H,31,32,33)
InChIKey:
VJULFVPZZZJPDJ-UHFFFAOYSA-N

Cite this record

CBID:126147 http://www.chembase.cn/molecule-126147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(2-oxo-1,2-dihydronaphthalen-1-ylidene)hydrazin-1-yl]-5-[2-(4-sulfophenyl)diazen-1-yl]benzene-1-sulfonic acid
IUPAC Traditional name
2-[2-(2-oxonaphthalen-1-ylidene)hydrazin-1-yl]-5-[2-(4-sulfophenyl)diazen-1-yl]benzenesulfonic acid
Synonyms
Croceine scarlet
Biebrich scarlet
CAS Number
4196-99-0
PubChem SID
162220488
PubChem CID
5940755
Chemspider ID
4757734
MeSH Name
Biebrich+scarlet
Wikipedia Title
Biebrich_scarlet

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -4.741783  H Acceptors 11 
H Donor LogD (pH = 5.5) 0.33642352 
LogD (pH = 7.4) 0.33606443  Log P 1.7971635 
Molar Refractivity 133.4667 cm3 Polarizability 48.831146 Å3
Polar Surface Area 174.92 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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