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13671-63-1 | 3-Pyridinecarboxylic acid, 2-methyl-2-propyl-1,3-propanediyl ester (9CI)
CAS No: 13671-63-1 Catalog No: AG00129N MDL No:
Product Description
Catalog Number:
AG00129N
Chemical Name:
3-Pyridinecarboxylic acid, 2-methyl-2-propyl-1,3-propanediyl ester (9CI)
CAS Number:
13671-63-1
Molecular Formula:
C19H22N2O4
Molecular Weight:
342.3890
IUPAC Name:
[2-methyl-2-(pyridine-3-carbonyloxymethyl)pentyl] pyridine-3-carboxylate
InChI:
InChI=1S/C19H22N2O4/c1-3-8-19(2,13-24-17(22)15-6-4-9-20-11-15)14-25-18(23)16-7-5-10-21-12-16/h4-7,9-12H,3,8,13-14H2,1-2H3
InChI Key:
XVBCWIBXVAJLPL-UHFFFAOYSA-N
SMILES:
CCCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)C
EC Number:
237-152-4
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.158g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
342.395g/mol
Monoisotopic Mass:
342.158g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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