4-(benzyloxy)-1H-indazole

• ChemBase ID: 282653
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c12c([nH]nc2)cccc1OCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COc1cccc2c1cn[nH]2
• InChI: InChI=1S/C14H12N2O/c1-2-5-11(6-3-1)10-17-14-8-4-7-13-12(14)9-15-16-13/h1-9H,10H2,(H,15,16)
• InChIKey: KTYOLSBHUABXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1H-indazole
• IUPAC Traditional name: 4-(benzyloxy)-1H-indazole
• Synonyms: 4-(benzyloxy)-1H-indazole

Database IDs

• CAS Number: 850364-08-8
• MDL Number: MFCD06858676
• PubChem SID: 180668184
• PubChem CID: 23134473

CALCULATED PROPERTIES

• Acid pKa: 12.947677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8630788
• LogD (pH = 7.4): 2.863108
• Log P: 2.8631096
• Molar Refractivity: 67.1489 cm^3
• Polarizability: 26.80064 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 3.733

Product Information

• Purity: 95%; 96%; 98%