7-amino-5-fluoro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 289660
• Molecular Formular: C8H7FN2O
• Molecular Mass: 166.1523832
• Monoisotopic Mass: 166.05424107
• SMILES: O=C1Nc2c(cc(F)cc2N)C1
• Canonical SMILES: O=C1Cc2c(N1)c(N)cc(c2)F
• InChI: InChI=1S/C8H7FN2O/c9-5-1-4-2-7(12)11-8(4)6(10)3-5/h1,3H,2,10H2,(H,11,12)
• InChIKey: DIFFVSPISVQLKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-5-fluoro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-amino-5-fluoro-1,3-dihydroindol-2-one
• Synonyms: 7-Amino-5-fluoroindolin-2-one

Database IDs

• CAS Number: 945381-62-4
• MDL Number: MFCD13193359
• PubChem SID: 180675191
• PubChem CID: 59250054

CALCULATED PROPERTIES

• Acid pKa: 13.184164
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.38566914
• LogD (pH = 7.4): 0.3858235
• Log P: 0.38582617
• Molar Refractivity: 44.5017 cm^3
• Polarizability: 15.351596 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%