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ROS inducer 3

CAT: 0013-GTR19219017-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219017-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ROS inducer 3 is a small molecule fungicide that acts by generating reactive oxygen species. It is utilized in plant pathology research to investigate resistant bacterial diseases and has shown inhibitory activity against actinobacteria in laboratory studies.
CAS Number
2921602-09-5
Product Name Alternative
Reactive Oxygen Species, ReactiveOxygenSpecies
Field of Research
Immunology & Inflammation, Metabolism Research, Signal Transduction
Purity
99.88% (May vary between batches)
Smiles
O=C (N1CC=2NC=3C=CC=CC3C2CC1) CCNCC4=CC=C (C=C4) C (F) (F) F
Molecular Formula
C22H22F3N3O
Molecular Weight
401.43
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

ROS inducer 3
CAS Number2921602-09-5
PubChem CID168510580
IUPAC Name1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-one
Molecular FormulaC22H22F3N3O
Molecular Weight401.4
XLogP3.3
Topological Polar Surface Area48.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity562
SMILES
C1CN(CC2=C1C3=CC=CC=C3N2)C(=O)CCNCC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C22H22F3N3O/c23-22(24,25)16-7-5-15(6-8-16)13-26-11-9-21(29)28-12-10-18-17-3-1-2-4-19(17)27-20(18)14-28/h1-8,26-27H,9-14H2
InChIKey
AMYQCXSWKUDWKG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ROS inducer 3
CAS: 2921602-09-5
CID: 168510580
Formula: C22H22F3N3O
MW: 401.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight401.4
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass401.17149682
Monoisotopic Mass401.17149682
Topological Polar Surface Area48.1 Ų
Heavy Atom Count29
Formal Charge0
Complexity562
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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