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Exatecan Intermediate 5

CAT: 0013-GTR19237705-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19237705-01Size:50 mg
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Description
Exatecan Intermediate 5 is a key synthetic precursor for the potent topoisomerase I inhibitor Exatecan (DX-8951, IC50 = 2.2 μM) . This compound is utilized in cancer research for in vitro cytotoxicity studies and serves as a critical building block in the construction of targeted Antibody-Drug Conjugates (ADCs) .
CAS Number
143655-70-3
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C (NC1=CC (F) =C (C2=C1C (=O) C (NC (=O) C) CC2) C) C
Molecular Formula
C15H17FN2O3
Molecular Weight
292.31
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N,N'-(3-Fluoro-4-methyl-8-oxo-5,6,7,8-tetrahydronaphthalene-1,7-diyl)diacetamide
CAS Number143655-70-3
PubChem CID22080992
IUPAC NameN-(8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetamide
Molecular FormulaC15H17FN2O3
Molecular Weight292.30
XLogP1.7
Topological Polar Surface Area75.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity454
SMILES
CC1=C(C=C(C2=C1CCC(C2=O)NC(=O)C)NC(=O)C)F
InChI
InChI=1S/C15H17FN2O3/c1-7-10-4-5-12(17-8(2)19)15(21)14(10)13(6-11(7)16)18-9(3)20/h6,12H,4-5H2,1-3H3,(H,17,19)(H,18,20)
InChIKey
UNQLSBJKEGXCGH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N,N'-(3-Fluoro-4-methyl-8-oxo-5,6,7,8-tetrahydronaphthalene-1,7-diyl)diacetamide
CAS: 143655-70-3
CID: 22080992
Formula: C15H17FN2O3
MW: 292.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight292.30
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass292.12232057
Monoisotopic Mass292.12232057
Topological Polar Surface Area75.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity454
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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