6-(benzyloxy)-1H-indazole-3-carboxylic acid

• ChemBase ID: 811218
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: c1(n[nH]c2cc(ccc12)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C15H12N2O3/c18-15(19)14-12-7-6-11(8-13(12)16-17-14)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)(H,18,19)
• InChIKey: JBPCEKWXGCHLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 6-(benzyloxy)-1H-indazole-3-carboxylic acid
• Synonyms: 6-BENZYLOXY-1H-INDAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 865887-11-2

CALCULATED PROPERTIES

• Acid pKa: 3.1236465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55763966
• LogD (pH = 7.4): -0.5514171
• Log P: 2.9065428
• Molar Refractivity: 74.0331 cm^3
• Polarizability: 29.085077 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%