6-bromo-5-fluoro-1-(oxan-2-yl)-1H-indazole

• ChemBase ID: 98103
• Molecular Formular: C12H12BrFN2O
• Molecular Mass: 299.1388832
• Monoisotopic Mass: 298.01170323
• SMILES: n1(C2CCCCO2)ncc2cc(c(cc12)Br)F
• Canonical SMILES: Fc1cc2cnn(c2cc1Br)C1CCCCO1
• InChI: InChI=1S/C12H12BrFN2O/c13-9-6-11-8(5-10(9)14)7-15-16(11)12-3-1-2-4-17-12/h5-7,12H,1-4H2
• InChIKey: AALBWOZBUDEMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-fluoro-1-(oxan-2-yl)-1H-indazole
• IUPAC Traditional name: 6-bromo-5-fluoro-1-(oxan-2-yl)indazole
• Synonyms: 2-(6-Bromo-5-fluoro-1H-indazol-1-yl)tetrahydro-2H-pyran; 2-(6-Bromo-5-fluoro-1H-indazol-1-yl)oxane; 6-Bromo-5-fluoro-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole

Database IDs

• MDL Number: MFCD18384869
• PubChem SID: 162084566
• PubChem CID: 53395670

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2319963
• LogD (pH = 7.4): 3.2320054
• Log P: 3.2320056
• Molar Refractivity: 77.1618 cm^3
• Polarizability: 26.302225 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive