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Varenicline Ortho-Dinitro Impurity

CAT: 1459-CS-T-43727Size: 1 EachDry Ice: NoHazardous: No
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Description
Varenicline Ortho-Dinitro Impurity is listed under Impurity and is intended for analytical research, quality control and pharmaceutical reference standard applications. It is associated with Varenicline. The product is supplied by Clearsynth under CAT No. CS-T-43727. Clearsynth provides this compound for research and analytical use, with product information including CAS number, molecular formula, molecular weight and product enquiry details.
Overview
Useful research chemical for a range of applications.
CAS Number
230615-59-5
Synonyms
Varenicline Ortho-Dinitro Impurity
Molecular Formula
C 13 H 10 F 3 N 3 O 5
Molecular Weight
345.20
Additionnal Information
Varenicline Ortho-Dinitro Impurity is supplied with detailed characterization data compliant with regulatory guideline. Varenicline Ortho-Dinitro Impurity can be used for analytical method development, method validation (AMV), Quality Control (QC) application for Abbreviated New Drug Application (ANDA), or during commercial production of Varenicline.
Storage Conditions
Refer MSDS for complete information.
Applications Notes
Useful research chemical for a range of applications.
HSN Code
38229010
Hazard Compound
Refer MSDS for complete information.

Chemical Information

1-(7,8-Dinitro-1,2,4,5-tetrahydro-3H-1,5-methano-3-benzazepin-3-yl)-2,2,2-trifluoroethan-1-one

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CAS Number230615-59-5
PubChem CID21864744
IUPAC Name1-(4,5-dinitro-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-10-yl)-2,2,2-trifluoroethanone
Molecular FormulaC13H10F3N3O5
Molecular Weight345.23
XLogP2.2
Topological Polar Surface Area112
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Heavy Atom Count24
Formal Charge0
Complexity537
SMILES
C1C2CN(CC1C3=CC(=C(C=C23)[N+](=O)[O-])[N+](=O)[O-])C(=O)C(F)(F)F
InChI
InChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2
InChIKey
BDTXJBWOCIFUMR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(7,8-Dinitro-1,2,4,5-tetrahydro-3H-1,5-methano-3-benzazepin-3-yl)-2,2,2-trifluoroethan-1-one
CAS: 230615-59-5
CID: 21864744
Formula: C13H10F3N3O5
MW: 345.23
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight345.23
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Exact Mass345.05725491
Monoisotopic Mass345.05725491
Topological Polar Surface Area112 Ų
Heavy Atom Count24
Formal Charge0
Complexity537
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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