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Anticancer agent 102

CAT: 0931-T74767-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T74767-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2914922-86-2
Target
Apoptosis, Others
Related Pathways
Apoptosis, Others
Bioactivity
Anticancer Agent 102, a tetracaine derivative, exhibits anti-cancer activity by inducing apoptosis [1].
Smiles
C(=NNC(=O)C1=CC=C(NCCCC)C=C1)C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2
Molecular Formula
C20H19F6N3O
Molecular Weight
431.37
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 102
CAS Number2914922-86-2
PubChem CID168265400
IUPAC NameN-[(E)-[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(butylamino)benzamide
Molecular FormulaC20H19F6N3O
Molecular Weight431.4
XLogP5.8
Topological Polar Surface Area53.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity548
SMILES
CCCCNC1=CC=C(C=C1)C(=O)N/N=C/C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C20H19F6N3O/c1-2-3-8-27-17-6-4-14(5-7-17)18(30)29-28-12-13-9-15(19(21,22)23)11-16(10-13)20(24,25)26/h4-7,9-12,27H,2-3,8H2,1H3,(H,29,30)/b28-12+
InChIKey
HMVYHIGKKXHIGK-KVSWJAHQSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 102
CAS: 2914922-86-2
CID: 168265400
Formula: C20H19F6N3O
MW: 431.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.4
XLogP35.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass431.14323121
Monoisotopic Mass431.14323121
Topological Polar Surface Area53.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity548
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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