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Compound Fr13151

CAT: 0931-Fr13151-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-Fr13151-02Size:10 mg
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CAS Number
1137-71-9
Purity
0.9929
Bioactivity
Compound Fr13151, with CAS No. 1137-71-9, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13151 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
CCOc1ccc(cc1OCC)C(C)=O
Molecular Formula
C12H16O3
Molecular Weight
208.26
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-(3,4-Diethoxyphenyl)ethan-1-one
CAS Number1137-71-9
PubChem CID703265
IUPAC Name1-(3,4-diethoxyphenyl)ethanone
Molecular FormulaC12H16O3
Molecular Weight208.25
XLogP2.5
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity203
SMILES
CCOC1=C(C=C(C=C1)C(=O)C)OCC
InChI
InChI=1S/C12H16O3/c1-4-14-11-7-6-10(9(3)13)8-12(11)15-5-2/h6-8H,4-5H2,1-3H3
InChIKey
GYFUKZCPECCHTB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(3,4-Diethoxyphenyl)ethan-1-one
CAS: 1137-71-9
CID: 703265
Formula: C12H16O3
MW: 208.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.25
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass208.109944368
Monoisotopic Mass208.109944368
Topological Polar Surface Area35.5 Ų
Heavy Atom Count15
Formal Charge0
Complexity203
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

CatalogName
Fr13158-01Compound Fr13158
Fr13154-01Compound Fr13154
Fr13156-01Compound Fr13156
Fr13951-01Compound Fr13951
Fr13111-01Compound Fr13111
Fr13651-01Compound Fr13651
Fr13251-01Compound Fr13251
Fr13159-01Compound Fr13159
Fr13131-01Compound Fr13131
Fr13051-01Compound Fr13051

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ALX-550-516-M025Compound A
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HY-14176-01Compound E
255023-01Compound 401
HY-U00358Compound 2
1898-200Compound 34
2573-5Compound 112254
MBS3613444-01Compound W
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