6-(benzyloxy)-1H-indazole

• ChemBase ID: 276956
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1[nH]c2c(c1)ccc(c2)OCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COc1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C14H12N2O/c1-2-4-11(5-3-1)10-17-13-7-6-12-9-15-16-14(12)8-13/h1-9H,10H2,(H,15,16)
• InChIKey: PMKBUGNQHOFKQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874668-62-9
• MDL Number: MFCD05664005
• PubChem SID: 164332866
• PubChem CID: 11535911

CALCULATED PROPERTIES

• Acid pKa: 12.849679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8630853
• LogD (pH = 7.4): 2.8631077
• Log P: 2.8631096
• Molar Refractivity: 67.1489 cm^3
• Polarizability: 26.79742 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.733

Product Information

• Purity: 95%; 95+%; 98%