(1R)-2-[(Diaminomethylene)Amino]-1-{4-[(4R)-4-(Hydroxymethyl)-1,3,2-Dioxaborolan-2-Yl]Phenyl}Ethyl Nicotinate

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Properties Simple | Detailed

Formula C18H21BN4O5
IUPAC Name [(1r)-2-guanidino-1-[4-[(4r)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]ethyl] pyridine-3-carboxylate
Molecular Mass 384.194 g·mol−1
Heat of Formation -834.7 ± 16.7 kJ·mol−1
Dipole Moment 3.72 ± 1.08 D
Volume 444.45 Å 3
Surface Area 404.16 Å 2
HOMO Energy -9.29 ± 0.55 eV
LUMO Energy -1.10 ± eV
Point Group Symmetry C1
Synonyms
  • (1r)-2-{[amino(imino)methyl]amino}-1-{4-[(4r)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl nicotinate
  • 3-pyridinecarboxylic acid [(1r)-2-guanidino-1-[4-[(4r)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]ethyl] ester
  • [(1r)-2-(diaminomethylideneamino)-1-[4-[(4r)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]ethyl] pyridine-3-carboxylate
  • [(1r)-2-guanidino-1-[4-[(4r)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl]ethyl] pyridine-3-carboxylate
  • nicotinic acid [(1r)-2-guanidino-1-[4-[(4r)-4-methylol-1,3,2-dioxaborolan-2-yl]phenyl]ethyl] ester
InChIKey HGLWHYRZHMOCMC-CVEARBPZSA-N
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