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2-Ethynyl-5-methylpyrazine

CAT: 0127-OR53019-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR53019-01Size:250 mg
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CAS Number
1207627-45-9
Synonyms
(5-Methylpyrazin-2-yl) acetylene, 2-Ethynyl-5-methyl-1,4-diazine
MDL Number
MFCD22199322
Purity
95%
Smiles
Cc1cnc(cn1)C#C

Chemical Information

2-Ethynyl-5-methylpyrazine
CAS Number1207627-45-9
PubChem CID71300064
IUPAC Name2-ethynyl-5-methylpyrazine
Molecular FormulaC7H6N2
Molecular Weight118.14
XLogP0.5
Topological Polar Surface Area25.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count9
Formal Charge0
Complexity133
SMILES
CC1=CN=C(C=N1)C#C
InChI
InChI=1S/C7H6N2/c1-3-7-5-8-6(2)4-9-7/h1,4-5H,2H3
InChIKey
TWCMJRITGMORDX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Ethynyl-5-methylpyrazine
CAS: 1207627-45-9
CID: 71300064
Formula: C7H6N2
MW: 118.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight118.14
XLogP30.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass118.053098200
Monoisotopic Mass118.053098200
Topological Polar Surface Area25.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity133
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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