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42753-55-9 molecular structure
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2-hydroxy-5-[(E)-2-{4-[(6-methylpyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid

ChemBase ID: 174311
Molecular Formular: C19H16N4O5S
Molecular Mass: 412.41914
Monoisotopic Mass: 412.08414063
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)O)O)/N=N/c1ccc(cc1)S(=O)(=O)Nc1nc(ccc1)C
Canonical SMILES:
Cc1cccc(n1)NS(=O)(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O
InChI:
InChI=1S/C19H16N4O5S/c1-12-3-2-4-18(20-12)23-29(27,28)15-8-5-13(6-9-15)21-22-14-7-10-17(24)16(11-14)19(25)26/h2-11,24H,1H3,(H,20,23)(H,25,26)/b22-21+
InChIKey:
BOUXQAITXDAJSF-QURGRASLSA-N

Cite this record

CBID:174311 http://www.chembase.cn/molecule-174311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-5-[(E)-2-{4-[(6-methylpyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid
IUPAC Traditional name
2-hydroxy-5-[(E)-2-{4-[(6-methylpyridin-2-yl)sulfamoyl]phenyl}diazen-1-yl]benzoic acid
Synonyms
2-Hydroxy-5-[2-[4-[[(6-methyl-2-pyridinyl)amino]sulfonyl]phenyl]diazenyl]benzoic Acid
2-Hydroxy-5-[[4-[[(6-methyl-2-pyridinyl)amino]sulfonyl]phenyl]azo]benzoic Acid
6-Methyl Sulfasalazine
CAS Number
42753-55-9
PubChem SID
164230221
PubChem CID
71750599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M326480 external link Add to cart
PubChem 71750599 external link
Data Source Data ID Price
TRC
M326480 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.521006  H Acceptors
H Donor LogD (pH = 5.5) 2.1036873 
LogD (pH = 7.4) 0.3877315  Log P 3.7627656 
Molar Refractivity 109.1944 cm3 Polarizability 40.306995 Å3
Polar Surface Area 141.31 Å2

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M326480 external link
6-Methyl Sulfasalazine is a related compound of Sulfasalazine (S699084).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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