2-[(1-benzyl-1H-indazol-3-yl)methoxy]-2-methylpropanoic acid

• ChemBase ID: 312744
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: C(=O)(C(C)(OCc1nn(c2c1cccc2)Cc1ccccc1)C)O
• Canonical SMILES: OC(=O)C(OCc1nn(c2c1cccc2)Cc1ccccc1)(C)C
• InChI: InChI=1S/C19H20N2O3/c1-19(2,18(22)23)24-13-16-15-10-6-7-11-17(15)21(20-16)12-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3,(H,22,23)
• InChIKey: MTHORRSSURHQPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzyl-1H-indazol-3-yl)methoxy]-2-methylpropanoic acid
• IUPAC Traditional name: bindarit
• Synonyms: Bindarit

Database IDs

• CAS Number: 130641-38-2

CALCULATED PROPERTIES

• Acid pKa: 3.7631109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8431989
• LogD (pH = 7.4): 0.30219895
• Log P: 3.581219
• Molar Refractivity: 102.2384 cm^3
• Polarizability: 36.402576 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base