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101946-77-4 | 2(1H)-Pyrimidinone, 5-chloro-6-(2-phenylethynyl)-
CAS No: 101946-77-4 Catalog No: AG00061A MDL No:
Product Description
Catalog Number:
AG00061A
Chemical Name:
2(1H)-Pyrimidinone, 5-chloro-6-(2-phenylethynyl)-
CAS Number:
101946-77-4
Molecular Formula:
C12H7ClN2O
Molecular Weight:
230.6498
IUPAC Name:
5-chloro-6-(2-phenylethynyl)-1H-pyrimidin-2-one
InChI:
InChI=1S/C12H7ClN2O/c13-10-8-14-12(16)15-11(10)7-6-9-4-2-1-3-5-9/h1-5,8H,(H,14,15,16)
InChI Key:
PKSSUYMCKSZJJM-UHFFFAOYSA-N
SMILES:
O=c1ncc(c([nH]1)C#Cc1ccccc1)Cl
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.025g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
230.651g/mol
Monoisotopic Mass:
230.025g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
41.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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