6-(benzyloxy)-1H-indazole-3-carbaldehyde

• ChemBase ID: 811225
• Molecular Formular: C15H12N2O2
• Molecular Mass: 252.26798
• Monoisotopic Mass: 252.08987763
• SMILES: c1(n[nH]c2cc(ccc12)OCc1ccccc1)C=O
• Canonical SMILES: O=Cc1n[nH]c2c1ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C15H12N2O2/c18-9-15-13-7-6-12(8-14(13)16-17-15)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
• InChIKey: LFUOXXIRMKMJLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1H-indazole-3-carbaldehyde
• IUPAC Traditional name: 6-(benzyloxy)-1H-indazole-3-carbaldehyde
• Synonyms: 6-BENZYLOXY-1H-INDAZOLE-3-CARBALDEHYDE

Database IDs

• CAS Number: 885271-39-6

CALCULATED PROPERTIES

• Acid pKa: 8.889034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2499816
• LogD (pH = 7.4): 3.236638
• Log P: 3.250155
• Molar Refractivity: 73.3477 cm^3
• Polarizability: 28.666636 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%