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Home > Pyridines > 646455-58-5
646455-58-5 | 2-{[5-cyano-3-(ethoxycarbonyl)-6-methylpyridin-2-yl]thio}pyridinium-1-olate
CAS No: 646455-58-5 Catalog No: AG01CU2X MDL No:MFCD01312023
Product Description
Catalog Number:
AG01CU2X
Chemical Name:
2-{[5-cyano-3-(ethoxycarbonyl)-6-methylpyridin-2-yl]thio}pyridinium-1-olate
CAS Number:
646455-58-5
Molecular Formula:
C15H13N3O3S
Molecular Weight:
315.3470
MDL Number:
MFCD01312023
IUPAC Name:
ethyl 5-cyano-6-methyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpyridine-3-carboxylate
InChI:
InChI=1S/C15H13N3O3S/c1-3-21-15(19)12-8-11(9-16)10(2)17-14(12)22-13-6-4-5-7-18(13)20/h4-8H,3H2,1-2H3
InChI Key:
ZLJYKZFFYWACAT-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc(C#N)c(nc1Sc1cccc[n+]1[O-])C
Properties
Complexity:
439
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.068g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.347g/mol
Monoisotopic Mass:
315.068g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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