7-(benzyloxy)-3-iodo-1H-indazole

• ChemBase ID: 803538
• Molecular Formular: C14H11IN2O
• Molecular Mass: 350.15441
• Monoisotopic Mass: 349.99161098
• SMILES: c1(n[nH]c2c(cccc12)OCc1ccccc1)I
• Canonical SMILES: Ic1n[nH]c2c1cccc2OCc1ccccc1
• InChI: InChI=1S/C14H11IN2O/c15-14-11-7-4-8-12(13(11)16-17-14)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
• InChIKey: VQZURTFNQVMZSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-3-iodo-1H-indazole
• IUPAC Traditional name: 7-(benzyloxy)-3-iodo-1H-indazole
• Synonyms: 7-(BENZYLOXY)-3-IODO-1H-INDAZOLE

Database IDs

• CAS Number: 944899-22-3

CALCULATED PROPERTIES

• Acid pKa: 8.397366
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8241026
• LogD (pH = 7.4): 3.7840757
• Log P: 3.8246417
• Molar Refractivity: 80.2195 cm^3
• Polarizability: 31.82616 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%