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Compound Fr12944

CAT: 0013-GTR19269860-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269860-02Size:5 mg
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Description
Compound Fr12944, with CAS No. 19212-42-1, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12944 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
19212-42-1
Smiles
CC (=O) C1=C (C) ON=C1C1=CC=CC=C1
Molecular Formula
C12H11NO2
Molecular Weight
201.22
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-(5-Methyl-3-phenylisoxazol-4-yl)ethanone
CAS Number19212-42-1
PubChem CID318524
IUPAC Name1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)ethanone
Molecular FormulaC12H11NO2
Molecular Weight201.22
XLogP2.1
Topological Polar Surface Area43.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity236
SMILES
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)C
InChI
InChI=1S/C12H11NO2/c1-8(14)11-9(2)15-13-12(11)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKey
LWPHDEBMXBDBBO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(5-Methyl-3-phenylisoxazol-4-yl)ethanone
CAS: 19212-42-1
CID: 318524
Formula: C12H11NO2
MW: 201.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight201.22
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass201.078978594
Monoisotopic Mass201.078978594
Topological Polar Surface Area43.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity236
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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GTR19269866-01Compound Fr12998
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