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Home > Pyridines > 886574-12-5
886574-12-5 | Butanedioic acid, compd. with 2,4,6-trimethyl-3-pyridinol (1:1)
CAS No: 886574-12-5 Catalog No: AG0048LO MDL No:
Product Description
Catalog Number:
AG0048LO
Chemical Name:
Butanedioic acid, compd. with 2,4,6-trimethyl-3-pyridinol (1:1)
CAS Number:
886574-12-5
Molecular Formula:
C12H17NO5
Molecular Weight:
255.2671
IUPAC Name:
butanedioic acid;2,4,6-trimethylpyridin-3-ol
InChI:
InChI=1S/C8H11NO.C4H6O4/c1-5-4-6(2)9-7(3)8(5)10;5-3(6)1-2-4(7)8/h4,10H,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChI Key:
OLBBKQREWLVXDO-UHFFFAOYSA-N
SMILES:
Cc1cc(C)c(c(n1)C)O.OC(=O)CCC(=O)O
Properties
Complexity:
208
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.111g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
255.27g/mol
Monoisotopic Mass:
255.111g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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