sodium (5Z)-5-[(carbamoylamino)imino]-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate

• ChemBase ID: 163641
• Molecular Formular: C10H11N4NaO5S
• Molecular Mass: 322.27291
• Monoisotopic Mass: 322.03478475
• SMILES: C1(=O)/C(=N\NC(=O)N)/C=C2C(=C1)N(C(C2)S(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: NC(=O)N/N=C\1/C=C2CC(N(C2=CC1=O)C)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C10H12N4O5S.Na/c1-14-7-4-8(15)6(12-13-10(11)16)2-5(7)3-9(14)20(17,18)19;/h2,4,9H,3H2,1H3,(H3,11,13,16)(H,17,18,19);/q;+1/p-1/b12-6-
• InChIKey: HLFCZZKCHVSOAP-DAMYXMBDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (5Z)-5-[(carbamoylamino)imino]-1-methyl-6-oxo-2,3,5,6-tetrahydro-1H-indole-2-sulfonate
• IUPAC Traditional name: sodium (5Z)-5-[(carbamoylamino)imino]-1-methyl-6-oxo-2,3-dihydroindole-2-sulfonate
• Synonyms: Carbazochrome Sodium Sulfonate; 5-[2-(Aminocarbonyl)hydrazinylidene]-2,3,5,6-tetrahydro-1-methyl-6-oxo-1H-indole-2-Sulfonic Acid Sodium Salt; Adenaron; Adona; Adrenochrome sulfonate Ac 17; Carbazon; Donaseven; Emex; Odanon; Tazin

Database IDs

• CAS Number: 51460-26-5
• PubChem SID: 162257776
• PubChem CID: 23675680

CALCULATED PROPERTIES

• Acid pKa: -1.292184
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.4873402
• LogD (pH = 7.4): -3.487875
• Log P: -2.5187821
• Molar Refractivity: 69.7018 cm^3
• Polarizability: 26.274076 Å^3
• Polar Surface Area: 144.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 220-222°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sodium

DETAILS

Toronto Research Chemicals - C176190

A Phosphatidylinositol hydrolysis inhibitor in endothelial cells.

REFERENCES

• Sendo, T., et al.: Eur. J. Pharmacol., 450, 203 (2002)
• Watanabe, M., et al.: Hepatol. Res., 30, 148 (2002)
• Haishima, Y., et al.: Int. J. Pharm., 298, 126 (2002)