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Exatecan Intermediate 7

CAT: 0013-GTR19237706-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19237706-02Size:10 mg
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Description
Exatecan Intermediate 7 is a key synthetic precursor for the potent topoisomerase I inhibitor Exatecan (DX-8951; IC50 = 2.2 μM) . This intermediate is crucial for preparing the payload in Antibody-Drug Conjugates (ADCs) for targeted cancer therapy research, supporting both in vitro biochemical and in vivo preclinical studies.
CAS Number
182182-32-7
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C1C=2C (=CC (F) =C (C2CCC1=NO) C) NC (=O) C
Molecular Formula
C13H13FN2O3
Molecular Weight
264.25
Storage Conditions
-20°C
Notes
For research use only.

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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