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Compound Fr13876

CAT: 0931-Fr13876-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13876-02Size:50 mg
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CAS Number
54401-85-3
Bioactivity
Compound Fr13876, with CAS No. 54401-85-3, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13876 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
CCOC(=O)CC1=CC=NC=C1
Molecular Formula
C9H11NO2
Molecular Weight
165.19
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ethyl pyridine-4-acetate
CAS Number54401-85-3
PubChem CID736321
IUPAC Nameethyl 2-pyridin-4-ylacetate
Molecular FormulaC9H11NO2
Molecular Weight165.19
XLogP0.7
Topological Polar Surface Area39.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count12
Formal Charge0
Complexity141
SMILES
CCOC(=O)CC1=CC=NC=C1
InChI
InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-3-5-10-6-4-8/h3-6H,2,7H2,1H3
InChIKey
QVLJLWHOILVHJJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl pyridine-4-acetate
CAS: 54401-85-3
CID: 736321
Formula: C9H11NO2
MW: 165.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight165.19
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass165.078978594
Monoisotopic Mass165.078978594
Topological Polar Surface Area39.2 Ų
Heavy Atom Count12
Formal Charge0
Complexity141
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

Related Products

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Fr13676-01Compound Fr13676
Fr13176-01Compound Fr13176
Fr13866-01Compound Fr13866
Fr13816-01Compound Fr13816
Fr13786-01Compound Fr13786

Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
HY-U00358Compound 2
255023-01Compound 401
HY-14176-01Compound E
2573-5Compound 112254
1898-1000Compound 34
MBS3613725-01Compound 3344
MBS3613444-01Compound W
ALX-270-455-M005Compound 15e

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