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Compound PDK0280

CAT: 0931-PDK0280-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0931-PDK0280-02Size:5 g
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CAS Number
57486-68-7
Bioactivity
Compound PDK0280, with CAS No. 57486-68-7, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound PDK0280 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
COC(=O)Cc1ccccc1Cl
Molecular Formula
C9H9ClO2
Molecular Weight
184.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Methyl (2-chlorophenyl)acetate
CAS Number57486-68-7
PubChem CID93683
IUPAC Namemethyl 2-(2-chlorophenyl)acetate
Molecular FormulaC9H9ClO2
Molecular Weight184.62
XLogP2.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity159
SMILES
COC(=O)CC1=CC=CC=C1Cl
InChI
InChI=1S/C9H9ClO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
InChIKey
KHBWTRFWQROKJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl (2-chlorophenyl)acetate
CAS: 57486-68-7
CID: 93683
Formula: C9H9ClO2
MW: 184.62
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight184.62
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass184.0291072
Monoisotopic Mass184.0291072
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity159
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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PDK0080-01Compound PDK0080
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PDK0281-01Compound PDK0281
PDK0289-01Compound PDK0289

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ALX-550-516-M025Compound A
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HY-14176-01Compound E
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MBS3613444-01Compound W
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