Betanidin

CAS Registry Number®

2181-76-2
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CAS Name

Betanidin

Molecular Formula

C18H16N2O8

Molecular Mass

388.33

Cite this Page

Betanidin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=2181-76-2 (retrieved 2024-05-18) (CAS RN: 2181-76-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13,21-22H,4-5H2,(H,23,24)(H,25,26)(H,27,28)/t11-,13-/m0/s1

InChIKey

InChIKey=BBJUSJOGHYQDQX-AAEUAGOBSA-N

SMILES

C(=CC=1C[C@@H](C(O)=O)N=C(C(O)=O)C1)N2C=3C(C[C@H]2C(O)=O)=CC(O)=C(O)C3

Canonical SMILES

O=C(O)C1=NC(C(=O)O)CC(C=CN2C3=CC(O)=C(O)C=C3CC2C(=O)O)=C1

Other Names for this Substance

  • 2,6-Pyridinedicarboxylic acid, 4-[2-[(2S)-2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-, (2S)-
  • Betanidin
  • 2,6-Pyridinedicarboxylic acid, 4-[2-(2-carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl)ethenyl]-2,3-dihydro-, [S-(R*,R*)]-
  • (2S)-4-[2-[(2S)-2-Carboxy-2,3-dihydro-5,6-dihydroxy-1H-indol-1-yl]ethenyl]-2,3-dihydro-2,6-pyridinedicarboxylic acid
  • Betanidine

Deleted or Replaced CAS Registry Numbers

18766-56-8, 48218-81-1

CAS INSIGHTSTM
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