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Posaconazole Impurity 297

CAT: 1299-RM-P190597-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P190597-01Size:10 mg
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CAS Number
158985-25-2
Synonyms
Tert-butyl 4- (4-hydroxyphenyl) piperazine-1-carboxylate
Molecular Formula
C15H22N2O3
Molecular Weight
278.35
Target Alternative Name
Posaconazole
Product Name Synonym
Tert-butyl 4- (4-hydroxyphenyl) piperazine-1-carboxylate

Chemical Information

4-(4-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
CAS Number158985-25-2
PubChem CID11687740
IUPAC Nametert-butyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
Molecular FormulaC15H22N2O3
Molecular Weight278.35
XLogP2.3
Topological Polar Surface Area53
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity325
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)O
InChI
InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-10-8-16(9-11-17)12-4-6-13(18)7-5-12/h4-7,18H,8-11H2,1-3H3
InChIKey
YEHWSWXESXPBOS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-Hydroxy-phenyl)-piperazine-1-carboxylic acid tert-butyl ester
CAS: 158985-25-2
CID: 11687740
Formula: C15H22N2O3
MW: 278.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight278.35
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass278.16304257
Monoisotopic Mass278.16304257
Topological Polar Surface Area53 Ų
Heavy Atom Count20
Formal Charge0
Complexity325
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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