2-[(1-benzyl-1H-indazol-3-yl)oxy]acetic acid

• ChemBase ID: 161186
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1ccc2c(c1)n(nc2OCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)COc1nn(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C16H14N2O3/c19-15(20)11-21-16-13-8-4-5-9-14(13)18(17-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
• InChIKey: BYFMCKSPFYVMOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzyl-1H-indazol-3-yl)oxy]acetic acid
• IUPAC Traditional name: bendazac
• Synonyms: [[1-(Phenylmethyl)-1H-indazol-3-yl]oxy]acetic Acid; 1-Benzylindazole-3-oxyacetic Acid; [(1-Benzyl-1H-indazol-3-yl)oxy]acetic Acid; AF 983; Bendazolic Acid; Bindazac; Dogalina; Zildasac; Zildazac; Bendazac

Database IDs

• CAS Number: 20187-55-7
• PubChem SID: 162255321
• PubChem CID: 2313

CALCULATED PROPERTIES

• Acid pKa: 3.6618013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.223421
• LogD (pH = 7.4): -0.26127425
• Log P: 3.0592265
• Molar Refractivity: 88.763 cm^3
• Polarizability: 30.865503 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 161-163°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B132600

Bendazac is a non-steroidal anti-inflammatory drug (NSAID). Bendazac is often used for joint and muscular pain. Bendazac has potential as an anti-denaturant drug for cataract and other condensation diseases as it protects proteins from denaturation induce

REFERENCES

• Silvestrini, B. et al.: Arzneim.-Forsch., 19, 30 (1969)
• Saso, L. et al.: Med. Hypoth., 56, 114 (1969)
• Saso, L. et al.: Arch. Pharm. Res., 24, 150 (1969)