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799272-47-2 | Pyridinedicarboxylic acid, monoethyl ester
CAS No: 799272-47-2 Catalog No: AG004Z97 MDL No:
Product Description
Catalog Number:
AG004Z97
Chemical Name:
Pyridinedicarboxylic acid, monoethyl ester
CAS Number:
799272-47-2
Molecular Formula:
C9H8NO4-
Molecular Weight:
194.1641
IUPAC Name:
2-ethoxycarbonylpyridine-3-carboxylate
InChI:
InChI=1S/C9H9NO4/c1-2-14-9(13)7-6(8(11)12)4-3-5-10-7/h3-5H,2H2,1H3,(H,11,12)/p-1
InChI Key:
KAFMJARSFMQEPB-UHFFFAOYSA-M
SMILES:
CCOC(=O)c1ncccc1C(=O)[O-]
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.045g/mol
Formal Charge:
-1
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
194.166g/mol
Monoisotopic Mass:
194.045g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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