1-benzyl-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 161567
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1ccc2c(c1)n([nH]c2=O)Cc1ccccc1
• Canonical SMILES: O=c1[nH]n(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C14H12N2O/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)
• InChIKey: SXPJFDSMKWLOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 1-benzyl-2H-indazol-3-one
• Synonyms: 1,2-Dihydro-1-(phenylmethyl)-3H-indazol-3-one; 1-Benzyl-1,2-dihydro-3H-indazol-3-one; 1-Benzyl-1H-indazol-3-ol; 3-Hydroxy-1-benzyl-1H-indazole; 1-Benzyl-3-indazolone; NSC 247064; 1-Benzyl-3-hydroxyindazole

Database IDs

• CAS Number: 2215-63-6
• PubChem SID: 162255702
• PubChem CID: 75181

CALCULATED PROPERTIES

• Acid pKa: 14.8323765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7242324
• LogD (pH = 7.4): 2.7242327
• Log P: 2.7242327
• Molar Refractivity: 77.1769 cm^3
• Polarizability: 24.999575 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Brown Solid
• Melting Point: 159-162°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B279045

Benzydamine intermediate.

REFERENCES

• Guglielmotti, A., et al.: Pharmacol. Res., 32, 369 (1995)
• Selwood, D., et al.: J. Med. Chem., 44, 78 (1995)