(4-{[(Bromoacetyl)Amino]Methyl}-5-Hydroxy-6-Methyl-3-Pyridinyl)Methyl Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C10H14BrN2O6P
IUPAC Name [4-[[(2-bromoacetyl)amino]methyl]-5-hydroxy-6-methyl-3-pyridyl]methyl dihydrogen phosphate
Molecular Mass 369.106 g·mol−1
Heat of Formation -1331.3 ± 16.7 kJ·mol−1
Dipole Moment 6.12 ± 1.08 D
Volume 343.43 Å 3
Surface Area 299.17 Å 2
HOMO Energy -9.50 ± 0.55 eV
LUMO Energy -0.71 ± eV
Point Group Symmetry C1
Synonyms
  • [4-[(2-bromoethanoylamino)methyl]-5-hydroxy-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate
  • [4-[[(2-bromo-1-oxoethyl)amino]methyl]-5-hydroxy-6-methyl-3-pyridyl]methyl dihydrogen phosphate
  • [4-[[(2-bromoacetyl)amino]methyl]-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
  • acetamide, 2-bromo-n-((3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinyl)methyl)-
  • bromoacetylpyridoxamine phosphate
CAS Number(s)
  • 67731-58-2
InChIKey PIWCJHVEBKZBOR-UHFFFAOYSA-N
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Elements C H O N P Br