5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole

• ChemBase ID: 813021
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1n[nH]c2ccc(cc12)C1=CCOCC1
• Canonical SMILES: O1CCC(=CC1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C12H12N2O/c1-2-12-11(8-13-14-12)7-10(1)9-3-5-15-6-4-9/h1-3,7-8H,4-6H2,(H,13,14)
• InChIKey: HMDBUZNHQZCUAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole
• IUPAC Traditional name: 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indazole
• Synonyms: 5-(3,6-DIHYDRO-2H-PYRAN-4-YL)-1H-INDAZOLE

Database IDs

• CAS Number: 885272-68-4

CALCULATED PROPERTIES

• Acid pKa: 12.149664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6078409
• LogD (pH = 7.4): 1.607854
• Log P: 1.6078619
• Molar Refractivity: 60.5092 cm^3
• Polarizability: 23.669035 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%