2-[(1-benzyl-5-methyl-1H-indazol-3-yl)oxy]acetic acid

• ChemBase ID: 810280
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: C(C(=O)O)Oc1nn(c2ccc(cc12)C)Cc1ccccc1
• Canonical SMILES: OC(=O)COc1nn(c2c1cc(C)cc2)Cc1ccccc1
• InChI: InChI=1S/C17H16N2O3/c1-12-7-8-15-14(9-12)17(22-11-16(20)21)18-19(15)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,21)
• InChIKey: PJFVSWGLCSJFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzyl-5-methyl-1H-indazol-3-yl)oxy]acetic acid
• IUPAC Traditional name: [(1-benzyl-5-methylindazol-3-yl)oxy]acetic acid
• Synonyms: 2-(1-BENZYL-5-METHYL-1H-INDAZOL-3-YLOXY)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7464821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8186288
• LogD (pH = 7.4): 0.2864496
• Log P: 3.5726478
• Molar Refractivity: 93.8042 cm^3
• Polarizability: 32.629032 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%