Isopropyl (4S)-4-(2,1,3-Benzoxadiazol-4-Yl)-2,6-Dimethyl-5-Nitro-1,4-Dihydro-3-Pyridinecarboxylate

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Formula C17H18N4O5
IUPAC Name isopropyl (4s)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
Molecular Mass 358.349 g·mol−1
Heat of Formation -113.6 ± 16.7 kJ·mol−1
Dipole Moment 8.74 ± 1.08 D
Volume 402.49 Å 3
Surface Area 325.24 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy 1.75 ± eV
Point Group Symmetry C1
Synonyms
  • (4s)-4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid isopropyl ester
  • (4s)-4-benzofurazan-4-yl-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylic acid isopropyl ester
  • 4-isopropyl-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-5-nitro-3-pyridinecarboxylate
  • bio1_000176
  • bio1_000665
  • bio1_001154
  • cbiol_001890
  • isopropyl (4s)-4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
  • isopropyl 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-5-nitro-3-pyridinecarboxylate
  • pn 202-791
  • pn-202-791
  • propan-2-yl (4s)-4-(2,1,3-benzoxadiazol-7-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
  • pyridinecarboxylic acid, 4-(1,3-dihydro-4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-5-nitro-, 1-methylethyl ester, (s)-
CAS Number(s)
  • 101342-80-7
InChIKey LYFZEFDZKPJBJK-AWEZNQCLSA-N
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