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4-ethynyl-2,3-dimethoxypyridine

CAT: 0127-OR1091769-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1091769-01Size:250 mg
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CAS Number
3059238-06-8
Purity
95%
Smiles
C1cnc (c (c1C#C) OC) OC

Chemical Information

4-Ethynyl-2,3-dimethoxypyridine
CAS Number3059238-06-8
PubChem CID177683387
IUPAC Name4-ethynyl-2,3-dimethoxypyridine
Molecular FormulaC9H9NO2
Molecular Weight163.17
XLogP1.4
Topological Polar Surface Area31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity184
SMILES
COC1=C(C=CN=C1OC)C#C
InChI
InChI=1S/C9H9NO2/c1-4-7-5-6-10-9(12-3)8(7)11-2/h1,5-6H,2-3H3
InChIKey
LWZSWFBTZADDNJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Ethynyl-2,3-dimethoxypyridine
CAS: 3059238-06-8
CID: 177683387
Formula: C9H9NO2
MW: 163.17
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight163.17
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass163.063328530
Monoisotopic Mass163.063328530
Topological Polar Surface Area31.4 Ų
Heavy Atom Count12
Formal Charge0
Complexity184
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