3-amino-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 120326
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: C1(=O)Nc2c(C1N)cccc2
• Canonical SMILES: O=C1Nc2c(C1N)cccc2
• InChI: InChI=1S/C8H8N2O/c9-7-5-3-1-2-4-6(5)10-8(7)11/h1-4,7H,9H2,(H,10,11)
• InChIKey: KOURBIFKJIEMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-1,3-dihydroindol-2-one
• Synonyms: 3-aminoindolin-2-one; 3-amino-1,3-dihydro-2H-indol-2-one; 3-amino-2,3-dihydro-1H-indol-2-one

Database IDs

• CAS Number: 117069-75-7
• MDL Number: MFCD03409419
• PubChem SID: 162214679
• PubChem CID: 355290

CALCULATED PROPERTIES

• Acid pKa: 12.687211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.728637
• LogD (pH = 7.4): -0.111373186
• Log P: 0.25000992
• Molar Refractivity: 42.5806 cm^3
• Polarizability: 15.997058 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.165

Product Information

• Purity: 95%