2-[6-(benzyloxy)-5-methoxy-1H-indazol-3-yl]acetic acid

• ChemBase ID: 274673
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: n1c(c2c([nH]1)cc(c(c2)OC)OCc1ccccc1)CC(=O)O
• Canonical SMILES: COc1cc2c(n[nH]c2cc1OCc1ccccc1)CC(=O)O
• InChI: InChI=1S/C17H16N2O4/c1-22-15-7-12-13(18-19-14(12)9-17(20)21)8-16(15)23-10-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: DONTUSQHOQNVLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(benzyloxy)-5-methoxy-1H-indazol-3-yl]acetic acid
• IUPAC Traditional name: [6-(benzyloxy)-5-methoxy-1H-indazol-3-yl]acetic acid
• Synonyms: 2-[6-(benzyloxy)-5-methoxy-1H-indazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD18838945
• PubChem SID: 164330583
• PubChem CID: 54593319

CALCULATED PROPERTIES

• Acid pKa: 3.6101134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84114516
• LogD (pH = 7.4): -0.611276
• Log P: 2.7290368
• Molar Refractivity: 84.5477 cm^3
• Polarizability: 33.452877 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.723

Product Information

• Purity: 95%