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

• ChemBase ID: 810281
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: C(C(=O)O)Oc1nn(c2ccc(cc12)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(OCC(=O)O)nn2Cc1ccccc1
• InChI: InChI=1S/C17H16N2O4/c1-22-13-7-8-15-14(9-13)17(23-11-16(20)21)18-19(15)10-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,20,21)
• InChIKey: PXZBTJHQZBNGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.4910576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9010221
• LogD (pH = 7.4): -0.4765613
• Log P: 2.901555
• Molar Refractivity: 95.2262 cm^3
• Polarizability: 33.383507 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%