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Compound FL0125

CAT: 0013-GTR19269715-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269715-05Size:50 mg
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Description
Compound FL0125, with CAS No. 179950-69-7, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound FL0125 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
179950-69-7
Purity
99.74% (May vary between batches)
Smiles
COC (=O) C1=CC2=C (NC (=O) C (C) O2) C=C1
Molecular Formula
C11H11NO4
Molecular Weight
221.2093
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
CAS Number179950-69-7
PubChem CID10798997
IUPAC Namemethyl 2-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxylate
Molecular FormulaC11H11NO4
Molecular Weight221.21
XLogP1.1
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity304
SMILES
CC1C(=O)NC2=C(O1)C=C(C=C2)C(=O)OC
InChI
InChI=1S/C11H11NO4/c1-6-10(13)12-8-4-3-7(11(14)15-2)5-9(8)16-6/h3-6H,1-2H3,(H,12,13)
InChIKey
OLLPWCOGKLTZEW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of methyl 2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
CAS: 179950-69-7
CID: 10798997
Formula: C11H11NO4
MW: 221.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight221.21
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass221.06880783
Monoisotopic Mass221.06880783
Topological Polar Surface Area64.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity304
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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