[(6S,9S)-3-(Ethoxycarbonyl)-6-Methyl-4-Oxo-6,7,8,9-Tetrahydro-4H-Pyrido[1,2-A]Pyrimidin-9-Yl]Acetic Acid

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Properties Simple | Detailed

Formula C14H18N2O5
IUPAC Name 2-[(6s,9s)-3-ethoxycarbonyl-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]acetic acid
Molecular Mass 294.303 g·mol−1
Heat of Formation -908.2 ± 16.7 kJ·mol−1
Dipole Moment 6.31 ± 1.08 D
Volume 337.3 Å 3
Surface Area 295.81 Å 2
HOMO Energy -9.59 ± 0.55 eV
LUMO Energy -0.86 ± eV
Point Group Symmetry C1
Synonyms
  • ( -)-cis-3-carboxy-6,7,8,9 tetrahydro-6-methyl-4-oxo-4h-pyrido(1,2-a)pyrimidine-9-acetic acid, 3-ethyl ester
  • 2-[(6s,9s)-3-carbethoxy-4-keto-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]acetic acid
  • 2-[(6s,9s)-3-ethoxycarbonyl-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]acetic acid
  • 2-[(6s,9s)-3-ethoxycarbonyl-6-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl]ethanoic acid
  • acitemate
  • chinoin-123
CAS Number(s)
  • 101197-99-3
InChIKey IRGLQUMAHASUTG-IUCAKERBSA-N
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