5-(benzyloxy)-1H-indazole

• ChemBase ID: 284584
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1[nH]c2c(c1)cc(OCc1ccccc1)cc2
• Canonical SMILES: c1ccc(cc1)COc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C14H12N2O/c1-2-4-11(5-3-1)10-17-13-6-7-14-12(8-13)9-15-16-14/h1-9H,10H2,(H,15,16)
• InChIKey: INFXNBBPBLSPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-1H-indazole
• IUPAC Traditional name: 5-(benzyloxy)-1H-indazole
• Synonyms: 5-(benzyloxy)-1H-indazole; 5-BENZYLOXY-1H-INDAZOLE

Database IDs

• CAS Number: 78299-75-9
• MDL Number: MFCD05664006
• PubChem SID: 180670115
• PubChem CID: 12798088

CALCULATED PROPERTIES

• Acid pKa: 12.590321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8630729
• LogD (pH = 7.4): 2.8631063
• Log P: 2.8631096
• Molar Refractivity: 67.1489 cm^3
• Polarizability: 26.797775 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 3.733

Product Information

• Purity: 95%; 95+%; 98%