6-(1-benzofuran-2-yl)-1H-indazole

• ChemBase ID: 813000
• Molecular Formular: C15H10N2O
• Molecular Mass: 234.2527
• Monoisotopic Mass: 234.07931295
• SMILES: c1n[nH]c2cc(ccc12)c1oc2c(c1)cccc2
• Canonical SMILES: c1ccc2c(c1)oc(c2)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C15H10N2O/c1-2-4-14-10(3-1)8-15(18-14)11-5-6-12-9-16-17-13(12)7-11/h1-9H,(H,16,17)
• InChIKey: PZWWUEBNPOHHBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-benzofuran-2-yl)-1H-indazole
• IUPAC Traditional name: 6-(1-benzofuran-2-yl)-1H-indazole
• Synonyms: 6-BENZOFURAN-2-YL-1H-INDAZOLE

Database IDs

• CAS Number: 885272-04-8

CALCULATED PROPERTIES

• Acid pKa: 11.709969
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0226388
• LogD (pH = 7.4): 3.0226367
• Log P: 3.0226576
• Molar Refractivity: 69.9279 cm^3
• Polarizability: 30.186409 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%