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Balsalazide Impurity 7

CAT: 1299-RM-B191207-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B191207-01Size:10 mg
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CAS Number
1346606-62-9
Synonyms
(E) -2- (4- ((2-carboxyethyl) carbamoyl) phenoxy) -5- ((4- ((2-carboxyethyl) carbamoyl) phenyl) diazenyl) benzoic acid
Molecular Formula
C27H24N4O9
Molecular Weight
548.5
Target Alternative Name
Balsalazide
Product Name Synonym
(E) -2- (4- ((2-carboxyethyl) carbamoyl) phenoxy) -5- ((4- ((2-carboxyethyl) carbamoyl) phenyl) diazenyl) benzoic acid

Chemical Information

2-(4-(2-Carboxyethylcarbamoyl)phenoxy)-5-((4-(2-carboxyethyl-carbamoyl))phenylazo(-benzoic acid, (E)-
CAS Number1346606-62-9
PubChem CID71314535
IUPAC Name2-[4-(2-carboxyethylcarbamoyl)phenoxy]-5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]benzoic acid
Molecular FormulaC27H24N4O9
Molecular Weight548.5
XLogP2.3
Topological Polar Surface Area204
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Heavy Atom Count40
Formal Charge0
Complexity927
SMILES
C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=CC(=C(C=C2)OC3=CC=C(C=C3)C(=O)NCCC(=O)O)C(=O)O
InChI
InChI=1S/C27H24N4O9/c32-23(33)11-13-28-25(36)16-1-5-18(6-2-16)30-31-19-7-10-22(21(15-19)27(38)39)40-20-8-3-17(4-9-20)26(37)29-14-12-24(34)35/h1-10,15H,11-14H2,(H,28,36)(H,29,37)(H,32,33)(H,34,35)(H,38,39)
InChIKey
BXJNXRKWSCKIFA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-(2-Carboxyethylcarbamoyl)phenoxy)-5-((4-(2-carboxyethyl-carbamoyl))phenylazo(-benzoic acid, (E)-
CAS: 1346606-62-9
CID: 71314535
Formula: C27H24N4O9
MW: 548.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight548.5
XLogP32.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count13
Exact Mass548.15432836
Monoisotopic Mass548.15432836
Topological Polar Surface Area204 Ų
Heavy Atom Count40
Formal Charge0
Complexity927
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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