2-[5-(benzyloxy)-1H-indazol-3-yl]acetic acid

• ChemBase ID: 811935
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: C(C(=O)O)c1n[nH]c2ccc(cc12)OCc1ccccc1
• Canonical SMILES: OC(=O)Cc1n[nH]c2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C16H14N2O3/c19-16(20)9-15-13-8-12(6-7-14(13)17-18-15)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)(H,19,20)
• InChIKey: XQAFDTISAVRMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(benzyloxy)-1H-indazol-3-yl]acetic acid
• IUPAC Traditional name: [5-(benzyloxy)-1H-indazol-3-yl]acetic acid
• Synonyms: (5-BENZYLOXY-1H-INDAZOL-3-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7584672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1431069
• LogD (pH = 7.4): -0.3948301
• Log P: 2.8867083
• Molar Refractivity: 78.0845 cm^3
• Polarizability: 30.934277 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%