4-{[(2-Amino-4-Oxo-1,4-Dihydro-6-Quinazolinyl)Methyl](2-Propyn-1-Yl)Amino}Benzoic Acid

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Properties Simple | Detailed

Formula C19H16N4O3
IUPAC Name 4-[(2-amino-4-oxo-quinazolin-1-ium-3-id-6-yl)methyl-prop-2-ynyl-amino]benzoic acid
Molecular Mass 348.355 g·mol−1
Heat of Formation 3.4 ± 16.7 kJ·mol−1
Dipole Moment 10.32 ± 1.08 D
Volume 369.04 Å 3
Surface Area 308.81 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy 2.29 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(2-amino-4-keto-1h-quinazolin-6-yl)methyl-propargyl-amino]benzoic acid
  • 4-[(2-amino-4-oxo-1h-quinazolin-6-yl)methyl-prop-2-ynyl-amino]benzoic acid
  • benzoic acid, 4-(((2-amino-1,4-dihydro-4-oxo-6-quinazolinyl)methyl)-2-propynylamino)-
  • ici m247496
  • ici-m247496
CAS Number(s)
  • 101248-32-2
InChIKey UZTMEKSOOJWLIX-UHFFFAOYSA-N
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