6-fluoro-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 286963
• Molecular Formular: C7H5FN2O
• Molecular Mass: 152.1258032
• Monoisotopic Mass: 152.03859101
• SMILES: O=c1[nH][nH]c2c1ccc(F)c2
• Canonical SMILES: Fc1ccc2c(c1)[nH][nH]c2=O
• InChI: InChI=1S/C7H5FN2O/c8-4-1-2-5-6(3-4)9-10-7(5)11/h1-3H,(H2,9,10,11)
• InChIKey: KBPHAHZMJXVUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 6-fluoro-1,2-dihydroindazol-3-one
• Synonyms: 6-Fluoro-1H-indazol-3(2H)-one

Database IDs

• CAS Number: 862274-39-3
• MDL Number: MFCD16038756
• PubChem SID: 180672494
• PubChem CID: 24728218

CALCULATED PROPERTIES

• Acid pKa: 9.389744
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7454903
• LogD (pH = 7.4): 1.7412018
• Log P: 1.7455453
• Molar Refractivity: 38.9754 cm^3
• Polarizability: 13.343038 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%