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Cetirizine Impurity 91

CAT: 1299-RM-C201891-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C201891-01Size:10 mg
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CAS Number
89226-49-3
Synonyms
2- (4-benzhydrylpiperazin-1-yl) ethyl 3-oxobutanoate
Molecular Formula
C23H28N2O3
Molecular Weight
380.49
Target Alternative Name
Cetirizine
Product Name Synonym
2- (4-benzhydrylpiperazin-1-yl) ethyl 3-oxobutanoate

Chemical Information

Butanoic acid, 3-oxo-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl ester
CAS Number89226-49-3
PubChem CID11740518
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)ethyl 3-oxobutanoate
Molecular FormulaC23H28N2O3
Molecular Weight380.5
XLogP3
Topological Polar Surface Area49.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count28
Formal Charge0
Complexity472
SMILES
CC(=O)CC(=O)OCCN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C23H28N2O3/c1-19(26)18-22(27)28-17-16-24-12-14-25(15-13-24)23(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-11,23H,12-18H2,1H3
InChIKey
YAQPWDDYTVXUQV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Butanoic acid, 3-oxo-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl ester
CAS: 89226-49-3
CID: 11740518
Formula: C23H28N2O3
MW: 380.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight380.5
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass380.20999276
Monoisotopic Mass380.20999276
Topological Polar Surface Area49.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity472
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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