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1242567-09-4 molecular structure
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3-[(E)-2-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazen-1-yl]-2-hydroxybenzoic acid

ChemBase ID: 161107
Molecular Formular: C17H15N3O6
Molecular Mass: 357.3175
Monoisotopic Mass: 357.09608522
SMILES and InChIs

SMILES:
c1(/N=N/c2ccc(cc2)C(=O)NCCC(=O)O)cccc(c1O)C(=O)O
Canonical SMILES:
OC(=O)CCNC(=O)c1ccc(cc1)/N=N/c1cccc(c1O)C(=O)O
InChI:
InChI=1S/C17H15N3O6/c21-14(22)8-9-18-16(24)10-4-6-11(7-5-10)19-20-13-3-1-2-12(15(13)23)17(25)26/h1-7,23H,8-9H2,(H,18,24)(H,21,22)(H,25,26)/b20-19+
InChIKey:
PBNQWLIZMZLIBW-FMQUCBEESA-N

Cite this record

CBID:161107 http://www.chembase.cn/molecule-161107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(E)-2-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazen-1-yl]-2-hydroxybenzoic acid
IUPAC Traditional name
3-[(E)-2-{4-[(2-carboxyethyl)carbamoyl]phenyl}diazen-1-yl]-2-hydroxybenzoic acid
Synonyms
3-[(1E)-2-[4-[[(2-Carboxyethyl)amino]carbonyl]phenyl]diazenyl]-2-hydroxybenzoic Acid
(E)-3-[4-(2-Carboxyethylcarbamoyl)phenylazo]salicylic Acid
Balsalazide USP Impurity 2
Balsalazide 3-Isomer
CAS Number
1242567-09-4
PubChem SID
162255242
PubChem CID
71313615

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B116310 external link Add to cart
PubChem 71313615 external link
Data Source Data ID Price
TRC
B116310 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313615 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0877478  H Acceptors
H Donor LogD (pH = 5.5) -0.97211576 
LogD (pH = 7.4) -3.61517  Log P 3.1724694 
Molar Refractivity 94.3732 cm3 Polarizability 33.52615 Å3
Polar Surface Area 148.65 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 - B116310 external link
An isomeric impurity of the anti-inflammatory drug Balsalazide (B116310).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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