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Desloratadine N-Oxide

CAT: 0572-TRC-D290260-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D290260-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
169253-26-3
Synonyms
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-, 1-oxide; 8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine 1-oxide; Desloratadine N-Oxide
Hazard Statement
Harmful if swallowed
Smiles
[O-][n+]1cccc2CCc3cc(Cl)ccc3C(=C4CCNCC4)c12
Molecular Formula
C19 H19 Cl N2 O
Molecular Weight
326.82
InChI
InChI=1S/C19H19ClN2O/c20-16-5-6-17-15(12-16)4-3-14-2-1-11-22(23)19(14)18(17)13-7-9-21-10-8-13/h1-2,5-6,11-12,21H,3-4,7-10H2
Additionnal Information
IUPAC name: 8-chloro-1-oxido-11-piperidin-4-ylidene-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-1-ium
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Desloratadine Pyridine N-oxide
CAS Number169253-26-3
PubChem CID18715187
IUPAC Name13-chloro-4-oxido-2-piperidin-4-ylidene-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Molecular FormulaC19H19ClN2O
Molecular Weight326.8
XLogP2.2
Topological Polar Surface Area37.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count23
Formal Charge0
Complexity458
SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=[N+]4[O-]
InChI
InChI=1S/C19H19ClN2O/c20-16-5-6-17-15(12-16)4-3-14-2-1-11-22(23)19(14)18(17)13-7-9-21-10-8-13/h1-2,5-6,11-12,21H,3-4,7-10H2
InChIKey
ZTRQZDOHUHWANO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Desloratadine Pyridine N-oxide
CAS: 169253-26-3
CID: 18715187
Formula: C19H19ClN2O
MW: 326.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight326.8
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass326.1185909
Monoisotopic Mass326.1185909
Topological Polar Surface Area37.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity458
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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008479Desloratadine N-Oxide
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OR1031641-01N-Formyl Desloratadine (Desloratadine Impurity)
FM25484-01N-Methyl desloratadine
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