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Compound Fr12971

CAT: 0931-Fr12971-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr12971-02Size:50 mg
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CAS Number
3580-38-9
Purity
0.9766
Bioactivity
Compound Fr12971, with CAS No. 3580-38-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12971 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.
Smiles
O=C(C1CCCCC1=O)c1ccccc1
Molecular Formula
C13H14O2
Molecular Weight
202.25
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Benzoylcyclohexanone
CAS Number3580-38-9
PubChem CID275627
IUPAC Name2-benzoylcyclohexan-1-one
Molecular FormulaC13H14O2
Molecular Weight202.25
XLogP2.5
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity251
SMILES
C1CCC(=O)C(C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H14O2/c14-12-9-5-4-8-11(12)13(15)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKey
YTVQIZRDLKWECQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Benzoylcyclohexanone
CAS: 3580-38-9
CID: 275627
Formula: C13H14O2
MW: 202.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight202.25
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass202.099379685
Monoisotopic Mass202.099379685
Topological Polar Surface Area34.1 Ų
Heavy Atom Count15
Formal Charge0
Complexity251
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

Related Products

CatalogName
Fr12977-01Compound Fr12977
Fr12671-01Compound Fr12671
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Fr12975-01Compound Fr12975
Fr12972-01Compound Fr12972
Fr12970-01Compound Fr12970
Fr12921-01Compound Fr12921
Fr12571-01Compound Fr12571
Fr12991-01Compound Fr12991

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ALX-550-516-M025Compound A
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HY-14176-01Compound E
255023-01Compound 401
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2573-5Compound 112254
MBS3613444-01Compound W
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