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97217-83-9 | 3-Pyridinecarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-5-nitro-, 1-methylethyl ester, (4S)-
CAS No: 97217-83-9 Catalog No: AG0004A8 MDL No:
Product Description
Catalog Number:
AG0004A8
Chemical Name:
3-Pyridinecarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-5-nitro-, 1-methylethyl ester, (4S)-
CAS Number:
97217-83-9
Molecular Formula:
C17H18N4O5
Molecular Weight:
358.3486
IUPAC Name:
propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
InChI:
InChI=1S/C17H18N4O5/c1-8(2)25-17(22)13-9(3)18-10(4)16(21(23)24)14(13)11-6-5-7-12-15(11)20-26-19-12/h5-8,14,18H,1-4H3
InChI Key:
LYFZEFDZKPJBJK-UHFFFAOYSA-N
SMILES:
CC(OC(=O)C1=C(C)NC(=C([C@H]1c1cccc2c1non2)[N+](=O)[O-])C)C
Properties
Complexity:
667
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.128g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
358.354g/mol
Monoisotopic Mass:
358.128g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
Literature
| Title | Journal |
|---|---|
| Syntheses, calcium channel agonist-antagonist modulation activities, and nitric oxide release studies of nitrooxyalkyl 1,4-dihydro-2,6-dimethyl-3-nitro-4-(2,1,3-benzoxadiazol-4-yl)pyridine-5-carboxylate racemates, enantiomers, and diastereomers. | Journal of medicinal chemistry 20040101 |
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