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Balsalazide Impurity 8

CAT: 1299-RM-B191208-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B191208-01Size:10 mg
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CAS Number
1346606-13-0
Synonyms
(E) -2-hydroxy-5- ((4- ((3-isopropoxy-3-oxopropyl) carbamoyl) phenyl) diazenyl) benzoic acid
Molecular Formula
C20H21N3O6
Molecular Weight
399.4
Target Alternative Name
Balsalazide
Product Name Synonym
(E) -2-hydroxy-5- ((4- ((3-isopropoxy-3-oxopropyl) carbamoyl) phenyl) diazenyl) benzoic acid

Chemical Information

Balsalazide Isopropyl Ester
CAS Number1346606-13-0
PubChem CID135565641
IUPAC Name2-hydroxy-5-[[4-[(3-oxo-3-propan-2-yloxypropyl)carbamoyl]phenyl]diazenyl]benzoic acid
Molecular FormulaC20H21N3O6
Molecular Weight399.4
XLogP3.3
Topological Polar Surface Area138
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity601
SMILES
CC(C)OC(=O)CCNC(=O)C1=CC=C(C=C1)N=NC2=CC(=C(C=C2)O)C(=O)O
InChI
InChI=1S/C20H21N3O6/c1-12(2)29-18(25)9-10-21-19(26)13-3-5-14(6-4-13)22-23-15-7-8-17(24)16(11-15)20(27)28/h3-8,11-12,24H,9-10H2,1-2H3,(H,21,26)(H,27,28)
InChIKey
XSIWYAAWJFZDML-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Balsalazide Isopropyl Ester
CAS: 1346606-13-0
CID: 135565641
Formula: C20H21N3O6
MW: 399.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.4
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass399.14303540
Monoisotopic Mass399.14303540
Topological Polar Surface Area138 Ų
Heavy Atom Count29
Formal Charge0
Complexity601
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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