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

• ChemBase ID: 812425
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: c1(n[nH]c2ccc(cc12)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]c2c1cc(OCc1ccccc1)cc2
• InChI: InChI=1S/C15H12N2O3/c18-15(19)14-12-8-11(6-7-13(12)16-17-14)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)(H,18,19)
• InChIKey: NQAATCGJMPDXHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-1H-indazole-3-carboxylic acid
• IUPAC Traditional name: 5-(benzyloxy)-1H-indazole-3-carboxylic acid
• Synonyms: 5-BENZYLOXY-1H-INDAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 177941-16-1

CALCULATED PROPERTIES

• Acid pKa: 3.1548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5865956
• LogD (pH = 7.4): -0.54656243
• Log P: 2.9065428
• Molar Refractivity: 74.0331 cm^3
• Polarizability: 29.085447 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%