3-amino-6-fluoro-2,3-dihydro-1H-indol-2-one hydrochloride

• ChemBase ID: 24999
• Molecular Formular: C8H8ClFN2O
• Molecular Mass: 202.6133232
• Monoisotopic Mass: 202.03091879
• SMILES: N1C(=O)C(c2c1cc(cc2)F)N.Cl
• Canonical SMILES: O=C1Nc2c(C1N)ccc(c2)F.Cl
• InChI: InChI=1S/C8H7FN2O.ClH/c9-4-1-2-5-6(3-4)11-8(12)7(5)10;/h1-3,7H,10H2,(H,11,12);1H
• InChIKey: IJUQOFGTFWJQEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-fluoro-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-amino-6-fluoro-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 3-Amino-6-fluoro-1,3-dihydro-2H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD11841258
• PubChem SID: 160988306
• PubChem CID: 45595299

CALCULATED PROPERTIES

• Acid pKa: 12.323964
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5338075
• LogD (pH = 7.4): 0.06276737
• Log P: 0.39271188
• Molar Refractivity: 42.797 cm^3
• Polarizability: 15.70971 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false