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15905-18-7 | 3-Pyridinecarboxylic acid, methyl ester, 1-oxide
CAS No: 15905-18-7 Catalog No: AG001QG5 MDL No:MFCD00128854
Product Description
Catalog Number:
AG001QG5
Chemical Name:
3-Pyridinecarboxylic acid, methyl ester, 1-oxide
CAS Number:
15905-18-7
Molecular Formula:
C7H7NO3
Molecular Weight:
153.1354
MDL Number:
MFCD00128854
IUPAC Name:
methyl 1-oxidopyridin-1-ium-3-carboxylate
InChI:
InChI=1S/C7H7NO3/c1-11-7(9)6-3-2-4-8(10)5-6/h2-5H,1H3
InChI Key:
RVBKAFFMAQAFGK-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc[n+](c1)[O-]
EC Number:
240-045-5
Properties
Complexity:
149
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
153.043g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
153.137g/mol
Monoisotopic Mass:
153.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
51.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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