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4-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid

View entire compound with spectra: 2 NMR

4-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SpectraBase Compound ID 1ELamYn1IqE
InChI InChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(3-5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)
InChIKey KTMOOROIUKZURU-UHFFFAOYSA-N
Mol Weight 269.26 g/mol
Molecular Formula C13H11N5O2
Exact Mass 269.091275 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AAx9oXAdQ4v
Name 4-[(1-Methyl-1H-pyrazolo[3,4-D]pyrimidin-4-yl)amino]benzoic acid
Comments Computed using HOSE algorithm
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Exact Mass 269.091274612 u
Formula C13H11N5O2
InChI InChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(3-5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)
InChIKey KTMOOROIUKZURU-UHFFFAOYSA-N
Molecular Weight 269.264 g/mol
SMILES N(C=1C2=C(N(C)N=C2)N=CN1)C1=CC=C(C(=O)O)C=C1