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102097-78-9 | 3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-5-(2-oxido-1,3,2-dioxaphosphorinan-2-yl)-, methyl ester
CAS No: 102097-78-9 Catalog No: AG0006M7 MDL No:
Product Description
Catalog Number:
AG0006M7
Chemical Name:
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-5-(2-oxido-1,3,2-dioxaphosphorinan-2-yl)-, methyl ester
CAS Number:
102097-78-9
Molecular Formula:
C18H21N2O7P
Molecular Weight:
408.3423
IUPAC Name:
methyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-1,4-dihydropyridine-3-carboxylate
InChI:
InChI=1S/C18H21N2O7P/c1-11-15(18(21)25-3)16(13-7-4-5-8-14(13)20(22)23)17(12(2)19-11)28(24)26-9-6-10-27-28/h4-5,7-8,16,19H,6,9-10H2,1-3H3
InChI Key:
GSWINTXYUFHJGW-UHFFFAOYSA-N
SMILES:
COC(=O)C1=C(C)NC(=C(C1c1ccccc1[N+](=O)[O-])P1(=O)OCCCO1)C
Properties
Complexity:
760
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.109g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
408.347g/mol
Monoisotopic Mass:
408.109g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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