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Exatecan Intermediate 4

CAT: 0013-GTR19237584-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19237584-01Size:10 mg
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Description
Exatecan Intermediate 4 (compound B) is a synthetic precursor to the camptothecin-derived topoisomerase I inhibitor Exatecan (DX-8951) . This research compound is utilized in studies investigating its potential anticancer applications, with preclinical in vitro and in vivo research focusing on cancers such as ovarian, lung, and breast malignancies.
CAS Number
2436720-50-0
Field of Research
Pharmacology & Drug Discovery
Smiles
Cl.O=C1C=2C (N) =CC (F) =C (C2CCC1N) C
Molecular Formula
C11H14ClFN2O
Molecular Weight
244.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Exatecan Intermediate 4
CAS Number2436720-50-0
PubChem CID138911490
IUPAC Name2,8-diamino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
Molecular FormulaC11H14ClFN2O
Molecular Weight244.69
Topological Polar Surface Area69.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count16
Formal Charge0
Complexity271
SMILES
CC1=C(C=C(C2=C1CCC(C2=O)N)N)F.Cl
InChI
InChI=1S/C11H13FN2O.ClH/c1-5-6-2-3-8(13)11(15)10(6)9(14)4-7(5)12;/h4,8H,2-3,13-14H2,1H3;1H
InChIKey
VCANVVSBSCMCON-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Exatecan Intermediate 4
CAS: 2436720-50-0
CID: 138911490
Formula: C11H14ClFN2O
MW: 244.69
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight244.69
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass244.0778689
Monoisotopic Mass244.0778689
Topological Polar Surface Area69.1 Ų
Heavy Atom Count16
Formal Charge0
Complexity271
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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