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Balsalazide USP Impurity 3

CAT: 1596-AR-B01018-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAS Number
1346606-53-8
Synonyms
(E) -3- (2- (4- ((2-carboxyethyl) carbamoyl) -2- ((E) - (4- ((2-carboxyethyl) carbamoyl) phenyl) diazenyl) phenyl) hydrazono) -6-oxocyclohexa-1,4-dienecarboxylic acid; 5-[ (1E) -2-[2-[ (1E) -2-[4-[[ (2-carboxyethyl) amino]carbonyl]phenyl]diazenyl]-4-[[ (2-carboxyethyl) amino]carbonyl]phenyl]diazenyl]-2-hydroxybenzoic Acid; (E, E) -5-[[2-[4- (2-Carboxyethylcarbamoyl) phenylazo]-4- (2-carboxyethylcarbamoyl) ]phenylazo]salicylic Acid; Balsalazide USP Impurity 3
Molecular Formula
C27H24N6O9
Molecular Weight
576.52
API Name
Balsalazide

Chemical Information

2'-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl] Balsalazide
CAS Number1346606-53-8
PubChem CID135564677
IUPAC Name5-[[4-(2-carboxyethylcarbamoyl)-2-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Molecular FormulaC27H24N6O9
Molecular Weight576.5
XLogP2.7
Topological Polar Surface Area240
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count13
Heavy Atom Count42
Formal Charge0
Complexity1030
SMILES
C1=CC(=CC=C1C(=O)NCCC(=O)O)N=NC2=C(C=CC(=C2)C(=O)NCCC(=O)O)N=NC3=CC(=C(C=C3)O)C(=O)O
InChI
InChI=1S/C27H24N6O9/c34-22-8-6-18(14-19(22)27(41)42)31-32-20-7-3-16(26(40)29-12-10-24(37)38)13-21(20)33-30-17-4-1-15(2-5-17)25(39)28-11-9-23(35)36/h1-8,13-14,34H,9-12H2,(H,28,39)(H,29,40)(H,35,36)(H,37,38)(H,41,42)
InChIKey
IBCQZTYNNGNNDJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2'-[(1E)-2-[4-[[(2-carboxyethyl)amino]carbonyl]phenyl]diazenyl] Balsalazide
CAS: 1346606-53-8
CID: 135564677
Formula: C27H24N6O9
MW: 576.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.5
XLogP32.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count13
Exact Mass576.16047636
Monoisotopic Mass576.16047636
Topological Polar Surface Area240 Ų
Heavy Atom Count42
Formal Charge0
Complexity1030
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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