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Home Aldehydes 4-(pyrimidin-5-ylethynyl)benzaldehyde

4-(pyrimidin-5-ylethynyl)benzaldehyde

CAS No.:
936940-81-7
Catalog Number:
AG00GVM3
Molecular Formula:
C13H8N2O
Molecular Weight:
208.2154
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$358
- +
5g
95%
In Stock USA
United States
$1136
- +
Product Description
Catalog Number:
AG00GVM3
Chemical Name:
4-(pyrimidin-5-ylethynyl)benzaldehyde
CAS Number:
936940-81-7
Molecular Formula:
C13H8N2O
Molecular Weight:
208.2154
MDL Number:
MFCD16556107
IUPAC Name:
4-(2-pyrimidin-5-ylethynyl)benzaldehyde
InChI:
InChI=1S/C13H8N2O/c16-9-12-4-1-11(2-5-12)3-6-13-7-14-10-15-8-13/h1-2,4-5,7-10H
InChI Key:
CRJWJEBGNGSAHW-UHFFFAOYSA-N
SMILES:
O=Cc1ccc(cc1)C#Cc1cncnc1
Properties
Complexity:
288  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
208.064g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
208.22g/mol
Monoisotopic Mass:
208.064g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
42.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7  
Literature
Title Journal
Synthesis and SAR of a mGluR5 allosteric partial antagonist lead: unexpected modulation of pharmacology with slight structural modifications to a 5-(phenylethynyl)pyrimidine scaffold. Bioorganic & medicinal chemistry letters 20080715
Properties