(2S)-1-[(2E)-2-[(2S)-2,6-Dicarboxy-2,3-Dihydro-1H-Pyridin-4-Ylidene]Ethylidene]-5,6-Dihydroxy-2,3-Dihydroindol-1-Ium-2-Carboxylate
[CAS# 2181-76-2]

Identification

• Name: (2S)-1-[(2E)-2-[(2S)-2,6-Dicarboxy-2,3-Dihydro-1H-Pyridin-4-Ylidene]Ethylidene]-5,6-Dihydroxy-2,3-Dihydroindol-1-Ium-2-Carboxylate
• Synonyms: (2S)-1-[(2E)-2-[(2S)-2,6-Dicarboxy-2,3-Dihydro-1H-Pyridin-4-Ylidene]Ethylidene]-5,6-Dihydroxy-Indolin-1-Ium-2-Carboxylate; (2S)-1-[(2E)-2-[(2S)-2,6-Dicarboxy-2,3-Dihydro-1H-Pyridin-4-Ylidene]Ethylidene]-5,6-Dihydroxy-2-Indolin-1-Iumcarboxylate; 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))-
• Molecular Formula: C₁₈H₁₆N₂O₈
• Molecular Weight: 388.33
• CAS Registry Number: 2181-76-2
• SMILES: [C@@H]2(N(C1=C(C=C(C(=C1)O)O)C2)C=CC3=CC(=[NH+][C@@H](C3)C(=O)O)C(=O)O)C([O-])=O
• 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: BBJUSJOGHYQDQX-AAEUAGOBSA-N

Properties

• Density: 1.685g/cm³ (Cal.)
• Boiling point: 822.571°C at 760 mmHg (Cal.)
• Flash point: 451.275°C (Cal.)