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66030-25-9 molecular structure
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2-hydroxy-5-[(E)-2-[4-(2-imino-1,2-dihydropyridin-1-yl)phenyl]diazen-1-yl]benzoic acid

ChemBase ID: 177678
Molecular Formular: C18H14N4O3
Molecular Mass: 334.32876
Monoisotopic Mass: 334.10659033
SMILES and InChIs

SMILES:
c1(cc(c(cc1)O)C(=O)O)/N=N/c1ccc(cc1)n1ccccc1=N
Canonical SMILES:
OC(=O)c1cc(/N=N/c2ccc(cc2)n2ccccc2=N)ccc1O
InChI:
InChI=1S/C18H14N4O3/c19-17-3-1-2-10-22(17)14-7-4-12(5-8-14)20-21-13-6-9-16(23)15(11-13)18(24)25/h1-11,19,23H,(H,24,25)/b19-17?,21-20+
InChIKey:
MPAOEFAYUQSYFI-FTRZRGPSSA-N

Cite this record

CBID:177678 http://www.chembase.cn/molecule-177678.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-5-[(E)-2-[4-(2-imino-1,2-dihydropyridin-1-yl)phenyl]diazen-1-yl]benzoic acid
IUPAC Traditional name
2-hydroxy-5-[(E)-2-[4-(2-iminopyridin-1-yl)phenyl]diazen-1-yl]benzoic acid
Synonyms
2-Hydroxy-5-[2-[4-(2-imino-1(2H)-pyridinyl)phenyl]diazenyl]benzoic Acid
2-Hydroxy-5-[[4-(2-imino-1(2H)-pyridinyl)phenyl]azo]benzoic Acid
Sulfasalazine Impurity C
Salicylazoiminopyridine
CAS Number
66030-25-9
PubChem SID
164233588
PubChem CID
6455241

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S088100 external link Add to cart
PubChem 6455241 external link
Data Source Data ID Price
TRC
S088100 external link Add to cart Please log in.
Data Source Data ID
PubChem 6455241 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2278943  H Acceptors
H Donor LogD (pH = 5.5) 2.8312123 
LogD (pH = 7.4) 2.7770026  Log P 2.8308744 
Molar Refractivity 109.8666 cm3 Polarizability 34.360943 Å3
Polar Surface Area 109.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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 - S088100 external link
An impurity of Sulfasalazine (S699084).

REFERENCES

REFERENCES

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  • • Hagel, L.: Anal. Chim. Acta, 96, 293 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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