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N-Nitroso Desloratadine

CAT: 0572-TRC-N525370-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N525370-50MGSize:50 mg
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CAS Number
1246819-22-6
Synonyms
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(1-nitroso-4-piperidinylidene)-; 8-Chloro-6,11-dihydro-11-(1-nitroso-4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; N-Nitroso desloratadine; N-Nitrosodesloratadine
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
Clc1ccc2C(=C3CCN(CC3)N=O)c4ncccc4CCc2c1
Molecular Formula
C19 H18 Cl N3 O
Molecular Weight
339.8187
InChI
InChI=1S/C19H18ClN3O/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-21-19(14)18(17)13-7-10-23(22-24)11-8-13/h1-2,5-6,9,12H,3-4,7-8,10-11H2
Additionnal Information
IUPAC name: 8-chloro-11-(1-nitrosopiperidin-4-ylidene)-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridine
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

8-Chloro-11-(1-nitrosopiperidin-4-ylidene)-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridine

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CAS Number1246819-22-6
PubChem CID71751122
IUPAC Name13-chloro-2-(1-nitrosopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Molecular FormulaC19H18ClN3O
Molecular Weight339.8
XLogP4.9
Topological Polar Surface Area45.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count24
Formal Charge0
Complexity499
SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)N=O)C4=C1C=CC=N4
InChI
InChI=1S/C19H18ClN3O/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-21-19(14)18(17)13-7-10-23(22-24)11-8-13/h1-2,5-6,9,12H,3-4,7-8,10-11H2
InChIKey
BLGRQBLVAJWKOT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 8-Chloro-11-(1-nitrosopiperidin-4-ylidene)-6,11-dihydro-5H-benzo(5,6)cyclohepta(1,2-b)pyridine
CAS: 1246819-22-6
CID: 71751122
Formula: C19H18ClN3O
MW: 339.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight339.8
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass339.1138399
Monoisotopic Mass339.1138399
Topological Polar Surface Area45.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity499
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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