5-(oxan-4-yl)-1H-indazole

• ChemBase ID: 813022
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1n[nH]c2ccc(cc12)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C12H14N2O/c1-2-12-11(8-13-14-12)7-10(1)9-3-5-15-6-4-9/h1-2,7-9H,3-6H2,(H,13,14)
• InChIKey: VGDVEZOLXMDDTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(oxan-4-yl)-1H-indazole
• IUPAC Traditional name: 5-(oxan-4-yl)-1H-indazole
• Synonyms: 5-(TETRAHYDRO-PYRAN-4-YL)-1H-INDAZOLE

Database IDs

• CAS Number: 885272-70-8

CALCULATED PROPERTIES

• Acid pKa: 12.400371
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7187735
• LogD (pH = 7.4): 1.7187959
• Log P: 1.7188005
• Molar Refractivity: 59.8132 cm^3
• Polarizability: 23.747606 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%