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2-Ethynyl-5-methoxypyridine

CAT: 0127-OR81998-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR81998-01Size:100 mg
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CAS Number
1196155-18-6
MDL Number
MFCD13189716
Purity
98%
Smiles
C#CC1=NC=C(C=C1)OC

Chemical Information

2-Ethynyl-5-methoxypyridine
CAS Number1196155-18-6
PubChem CID57347021
IUPAC Name2-ethynyl-5-methoxypyridine
Molecular FormulaC8H7NO
Molecular Weight133.15
XLogP1.1
Topological Polar Surface Area22.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count10
Formal Charge0
Complexity147
SMILES
COC1=CN=C(C=C1)C#C
InChI
InChI=1S/C8H7NO/c1-3-7-4-5-8(10-2)6-9-7/h1,4-6H,2H3
InChIKey
QOAGVFXAPIOPGI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Ethynyl-5-methoxypyridine
CAS: 1196155-18-6
CID: 57347021
Formula: C8H7NO
MW: 133.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight133.15
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass133.052763847
Monoisotopic Mass133.052763847
Topological Polar Surface Area22.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity147
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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