{3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}(methyl)amine hydrochloride

• ChemBase ID: 165391
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c1ccc2c(c1)n(nc2OCCCNC)Cc1ccccc1.Cl
• Canonical SMILES: CNCCCOc1nn(c2c1cccc2)Cc1ccccc1.Cl
• InChI: InChI=1S/C18H21N3O.ClH/c1-19-12-7-13-22-18-16-10-5-6-11-17(16)21(20-18)14-15-8-3-2-4-9-15;/h2-6,8-11,19H,7,12-14H2,1H3;1H
• InChIKey: VCBUAEBLTYVPPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {3-[(1-benzylindazol-3-yl)oxy]propyl}(methyl)amine hydrochloride
• Synonyms: N-Methyl-3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-1-propanamine Hydrochloride; 1-Benzyl-3-(3-methylaminopropoxy)-1H-indazole Monohydrochloride; Demethyl Benzydamine Hydrochloride

Database IDs

• CAS Number: 39860-97-4
• PubChem SID: 162259524
• PubChem CID: 57369682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05327114
• LogD (pH = 7.4): 0.6830344
• Log P: 3.2767994
• Molar Refractivity: 100.2682 cm^3
• Polarizability: 35.629517 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 146-148°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D230810

A metabolite of Benzydamine (B209950).

REFERENCES

• Kataoka, S., et al.: Chem. Pharma. Bull., 21, 358 (1973)