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17874-76-9 | 2,5-Pyridinedicarboxylic acid, 2-methyl ester
CAS No: 17874-76-9 Catalog No: AG00269Q MDL No:MFCD09702182
Product Description
Catalog Number:
AG00269Q
Chemical Name:
2,5-Pyridinedicarboxylic acid, 2-methyl ester
CAS Number:
17874-76-9
Molecular Formula:
C8H6NO4-
Molecular Weight:
180.1375
MDL Number:
MFCD09702182
IUPAC Name:
6-methoxycarbonylpyridine-3-carboxylic acid
InChI:
InChI=1S/C8H7NO4/c1-13-8(12)6-3-2-5(4-9-6)7(10)11/h2-4H,1H3,(H,10,11)
InChI Key:
QRSXLMSDECGEOU-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cn1)C(=O)[O-]
Properties
Complexity:
216
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
181.038g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
181.147g/mol
Monoisotopic Mass:
181.038g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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