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Exatecan Intermediate 2

CAT: 0013-GTR19237710-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19237710-01Size:10 mg
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Description
Exatecan Intermediate 2 (compound B) is a synthetic precursor to the camptothecin-derived anticancer agent Exatecan (DX-8951) . This topoisomerase I inhibitor is utilized in cancer research, with studies demonstrating its activity in both in vitro assays and in vivo models targeting ovarian, lung, and breast malignancies.
CAS Number
182182-31-6
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C (NC1C (=O) C=2C (N) =CC (F) =C (C2CC1) C) C
Molecular Formula
C13H15FN2O2
Molecular Weight
250.27
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

N-(8-Amino-6-fluoro-5-methyl-1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CAS Number182182-31-6
PubChem CID10220585
IUPAC NameN-(8-amino-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetamide
Molecular FormulaC13H15FN2O2
Molecular Weight250.27
XLogP1.8
Topological Polar Surface Area72.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity361
SMILES
CC1=C(C=C(C2=C1CCC(C2=O)NC(=O)C)N)F
InChI
InChI=1S/C13H15FN2O2/c1-6-8-3-4-11(16-7(2)17)13(18)12(8)10(15)5-9(6)14/h5,11H,3-4,15H2,1-2H3,(H,16,17)
InChIKey
SEFPQWAVZCZXTK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(8-Amino-6-fluoro-5-methyl-1-oxo-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CAS: 182182-31-6
CID: 10220585
Formula: C13H15FN2O2
MW: 250.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight250.27
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass250.11175589
Monoisotopic Mass250.11175589
Topological Polar Surface Area72.2 Ų
Heavy Atom Count18
Formal Charge0
Complexity361
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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