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133147-13-4 | 3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-5-[[(2-propyn-1-yloxy)amino]carbonyl]-, methyl ester
CAS No: 133147-13-4 Catalog No: AG0014C1 MDL No:
Product Description
Catalog Number:
AG0014C1
Chemical Name:
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-5-[[(2-propyn-1-yloxy)amino]carbonyl]-, methyl ester
CAS Number:
133147-13-4
Molecular Formula:
C19H19N3O6
Molecular Weight:
385.3707
IUPAC Name:
methyl 2,6-dimethyl-4-(3-nitrophenyl)-5-(prop-2-ynoxycarbamoyl)-1,4-dihydropyridine-3-carboxylate
InChI:
InChI=1S/C19H19N3O6/c1-5-9-28-21-18(23)15-11(2)20-12(3)16(19(24)27-4)17(15)13-7-6-8-14(10-13)22(25)26/h1,6-8,10,17,20H,9H2,2-4H3,(H,21,23)
InChI Key:
IKWXCICVODTWPL-UHFFFAOYSA-N
SMILES:
C#CCONC(=O)C1=C(C)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OC)C
Properties
Complexity:
770
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.127g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
385.376g/mol
Monoisotopic Mass:
385.127g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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