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

• ChemBase ID: 16887
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c12c(CC(=O)N1)cc(cc2)N
• Canonical SMILES: O=C1Nc2c(C1)cc(cc2)N
• InChI: InChI=1S/C8H8N2O/c9-6-1-2-7-5(3-6)4-8(11)10-7/h1-3H,4,9H2,(H,10,11)
• InChIKey: JPUYXUBUJJDJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-amino-1,3-dihydroindol-2-one
• Synonyms: 5-Aminooxindole; 5-Amino-2-oxoindoline; 5-Amino-1,3-dihydro-2H-indol-2-one; 5-amino-2,3-dihydro-1H-indol-2-one; 5-Amino-1,3-dihydro-indol-2-one; 5-AMINOOXINDOLE

Database IDs

• CAS Number: 20876-36-2
• MDL Number: MFCD02179603
• PubChem SID: 160980194
• PubChem CID: 2773213

CALCULATED PROPERTIES

• Acid pKa: 12.558388
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.23383144
• LogD (pH = 7.4): 0.24300297
• Log P: 0.24312423
• Molar Refractivity: 44.2853 cm^3
• Polarizability: 15.616077 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Partition Coefficient: 0.342
• Hydrophobicity(logP): -0.52

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%