6-(furan-3-yl)-1H-indazole

• ChemBase ID: 812998
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1n[nH]c2cc(ccc12)c1cocc1
• Canonical SMILES: c1occ(c1)c1ccc2c(c1)[nH]nc2
• InChI: InChI=1S/C11H8N2O/c1-2-9-6-12-13-11(9)5-8(1)10-3-4-14-7-10/h1-7H,(H,12,13)
• InChIKey: MWAVNERLYUXBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(furan-3-yl)-1H-indazole
• IUPAC Traditional name: 6-(furan-3-yl)-1H-indazole
• Synonyms: 6-FURAN-3-YL-1H-INDAZOLE

Database IDs

• CAS Number: 885271-98-7

CALCULATED PROPERTIES

• Acid pKa: 11.8814945
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0837588
• LogD (pH = 7.4): 2.0837643
• Log P: 2.0837786
• Molar Refractivity: 53.7227 cm^3
• Polarizability: 22.532417 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%