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Sch 44643

CAT: 0013-GTR19196768-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196768-02Size:50 mg
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Description
Sch 44643
CAS Number
133330-43-5
Field of Research
Immunology & Inflammation, Neuroscience, Pharmacology & Drug Discovery, Signal Transduction
Smiles
ClC=1C=C2C (C (C=3C (CC2) =CC=CN3) =C4CCN (C (=O) C=5C=CN (=O) =CC5) CC4) =CC1
Molecular Formula
C25H22ClN3O2
Molecular Weight
431.91
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Sch 44643

structure given in first source

CAS Number133330-43-5
PubChem CID179927
IUPAC Name[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(1-oxido-2H-pyridin-4-yl)methanone
Molecular FormulaC25H23ClN3O2-
Molecular Weight432.9
XLogP4.6
Topological Polar Surface Area59.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count31
Formal Charge-1
Complexity782
SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C(=O)C4=CCN(C=C4)[O-])C5=C1C=CC=N5
InChI
InChI=1S/C25H23ClN3O2/c26-21-5-6-22-20(16-21)4-3-18-2-1-11-27-24(18)23(22)17-7-12-28(13-8-17)25(30)19-9-14-29(31)15-10-19/h1-2,5-6,9-11,14,16H,3-4,7-8,12-13,15H2/q-1
InChIKey
IJTLWVCXERQDJL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sch 44643
CAS: 133330-43-5
CID: 179927
Formula: C25H23ClN3O2-
MW: 432.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.9
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass432.1478797
Monoisotopic Mass432.1478797
Topological Polar Surface Area59.5 Ų
Heavy Atom Count31
Formal Charge-1
Complexity782
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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