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Mirtazapine Impurity 31

CAT: 1299-RM-M202631-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-M202631-01Size:10 mg
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CAS Number
852524-23-3
Synonyms
2- (4-methyl-2-phenylpiperazin-1-yl) nicotinaldehyde
Molecular Formula
C17H19N3O
Molecular Weight
281.36
Target Alternative Name
Mirtazapine
Product Name Synonym
2- (4-methyl-2-phenylpiperazin-1-yl) nicotinaldehyde

Chemical Information

Mirtazapine Impurity 3
CAS Number852524-23-3
PubChem CID9878843
IUPAC Name2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbaldehyde
Molecular FormulaC17H19N3O
Molecular Weight281.35
XLogP2.1
Topological Polar Surface Area36.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count21
Formal Charge0
Complexity343
SMILES
CN1CCN(C(C1)C2=CC=CC=C2)C3=C(C=CC=N3)C=O
InChI
InChI=1S/C17H19N3O/c1-19-10-11-20(17-15(13-21)8-5-9-18-17)16(12-19)14-6-3-2-4-7-14/h2-9,13,16H,10-12H2,1H3
InChIKey
UDIJFWHOMHSXRS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Mirtazapine Impurity 3
CAS: 852524-23-3
CID: 9878843
Formula: C17H19N3O
MW: 281.35
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight281.35
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass281.152812238
Monoisotopic Mass281.152812238
Topological Polar Surface Area36.4 Ų
Heavy Atom Count21
Formal Charge0
Complexity343
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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