1-benzyl-3-{3-[bis(2H3)methyl-oxo-$l^{5}-azanyl]propoxy}-1H-indazole

• ChemBase ID: 161326
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1ccc2c(c1)n(nc2OCCC[N+]([O-])(C)C)Cc1ccccc1
• Canonical SMILES: [O-][N+](CCCOc1nn(c2c1cccc2)Cc1ccccc1)(C)C
• InChI: InChI=1S/C19H23N3O2/c1-22(2,23)13-8-14-24-19-17-11-6-7-12-18(17)21(20-19)15-16-9-4-3-5-10-16/h3-7,9-12H,8,13-15H2,1-2H3
• InChIKey: VHKKEFPZHPEYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-{3-[bis(^2H₃)methyl-oxo-$l^{5}-azanyl]propoxy}-1H-indazole
• IUPAC Traditional name: 1-benzyl-3-{3-[bis(^2H₃)methyl-oxo-$l^{5}-azanyl]propoxy}indazole
• Synonyms: N,N-(Dimethyl-d6)-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-1-propanamine; Benzydamine-d6 N-Oxide

Database IDs

• CAS Number: 1246820-03-0
• PubChem SID: 162255461
• PubChem CID: 57370141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5325735
• LogD (pH = 7.4): 2.5354345
• Log P: 2.5354722
• Molar Refractivity: 107.6078 cm^3
• Polarizability: 37.55413 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Semi Solid

Safety Information

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

DETAILS

Toronto Research Chemicals - B209962

A labelled metabolite of Benzydamine (B209950).

REFERENCES

• Beaty, N., et al.: J. Biol. Chem., 255, 3817 (1980)
• Tugnait, M., et al.: Drug Metab. Dispos., 25, 524 (1980)
• Ubeaud, G., et al.: Eur. J. Pharm. Sci., 8, 255 (1980)