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Exatecan Intermediate 7

CAT: 0931-T89653-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T89653-01Size:10 mg
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CAS Number
182182-32-7
Target
ADC Cytotoxin
Related Pathways
Antibody-drug Conjugate/ADC Related
Bioactivity
Exatecan Intermediate 7 is an intermediary in the production of Exatecan (DX-8951), a DNA topoisomerase I inhibitor with an IC50 value of 2.2 μM (0.975 μg/mL), utilized in cancer research. This intermediate is also employed in the synthesis of Antibody-Drug Conjugates (ADCs) .
Smiles
O=C1C=2C(=CC(F)=C(C2CCC1=NO)C)NC(=O)C
Molecular Formula
C13H13FN2O3
Molecular Weight
264.25
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

N-[3-fluoro-7-(hydroxyimino)-4-methyl-8-oxo-5,6,7,8-tetrahydronaphthalen-1-yl]acetamide
CAS Number182182-32-7
PubChem CID162678865
IUPAC NameN-(3-fluoro-7-hydroxyimino-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl)acetamide
Molecular FormulaC13H13FN2O3
Molecular Weight264.25
XLogP1.7
Topological Polar Surface Area78.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity424
SMILES
CC1=C(C=C(C2=C1CCC(=NO)C2=O)NC(=O)C)F
InChI
InChI=1S/C13H13FN2O3/c1-6-8-3-4-10(16-19)13(18)12(8)11(5-9(6)14)15-7(2)17/h5,19H,3-4H2,1-2H3,(H,15,17)
InChIKey
TUUIIOPQMWHACM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-[3-fluoro-7-(hydroxyimino)-4-methyl-8-oxo-5,6,7,8-tetrahydronaphthalen-1-yl]acetamide
CAS: 182182-32-7
CID: 162678865
Formula: C13H13FN2O3
MW: 264.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight264.25
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass264.09102044
Monoisotopic Mass264.09102044
Topological Polar Surface Area78.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity424
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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HY-45169-01Exatecan intermediate 13
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