sodium 1-benzyl-3-oxo-2,3-dihydro-1H-indazol-2-ide

• ChemBase ID: 161618
• Molecular Formular: C14H11N2NaO
• Molecular Mass: 246.23971
• Monoisotopic Mass: 246.07690726
• SMILES: c1ccc2c(c1)n(Cc1ccccc1)[n-]c2=O.[Na+]
• Canonical SMILES: O=c1[n-]n(c2c1cccc2)Cc1ccccc1.[Na+]
• InChI: InChI=1S/C14H12N2O.Na/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11;/h1-9H,10H2,(H,15,17);/q;+1/p-1
• InChIKey: POYTWGDRMIVNEF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-benzyl-3-oxo-2,3-dihydro-1H-indazol-2-ide
• IUPAC Traditional name: sodium 1-benzyl-3-oxo-2H-indazol-2-ide
• Synonyms: 1,2-Dihydro-1-(phenylmethyl)-3H-indazol-3-one Sodium Salt; 1-Benzyl-1H-indazol-3-ol Sodium Salt; 1-Benzyl-3-indazolone Sodium Salt; 1-Benzyl-3-hydroxy-1H-indazole Sodium Salt

Database IDs

• CAS Number: 13185-09-6
• PubChem SID: 162255753
• PubChem CID: 71313845

CALCULATED PROPERTIES

• Acid pKa: 14.8323765
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7242324
• LogD (pH = 7.4): 2.7242327
• Log P: 2.7242327
• Molar Refractivity: 76.3769 cm^3
• Polarizability: 24.730341 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: >220°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B279940

Intermediate in the production of Benzydamine Hydrochloride

REFERENCES

• Vargas, F., et al.: J. Pharm. Sci., 82, 371 (1993)
• Guglielmotti, A., et al.: Pharmacol. Res., 32, 369 (1993)
• Selwood, D., et al.: J. Med. Chem., 44, 78 (1993)