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1458-16-8 | 2-Pyrazinecarboxylic acid, 3-amino-6-iodo-, methyl ester
CAS No: 1458-16-8 Catalog No: AG001DFI MDL No:MFCD09909640
Product Description
Catalog Number:
AG001DFI
Chemical Name:
2-Pyrazinecarboxylic acid, 3-amino-6-iodo-, methyl ester
CAS Number:
1458-16-8
Molecular Formula:
C6H6IN3O2
Molecular Weight:
279.0352
MDL Number:
MFCD09909640
IUPAC Name:
methyl 3-amino-6-iodopyrazine-2-carboxylate
InChI:
InChI=1S/C6H6IN3O2/c1-12-6(11)4-5(8)9-2-3(7)10-4/h2H,1H3,(H2,8,9)
InChI Key:
FDLARAKNPMCCKJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1nc(I)cnc1N
Properties
Complexity:
178
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.95g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.037g/mol
Monoisotopic Mass:
278.95g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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