1-(piperidin-4-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 10496
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1ccc2c(c1)CC(=O)N2C1CCNCC1
• Canonical SMILES: O=C1Cc2c(N1C1CCNCC1)cccc2
• InChI: InChI=1S/C13H16N2O/c16-13-9-10-3-1-2-4-12(10)15(13)11-5-7-14-8-6-11/h1-4,11,14H,5-9H2
• InChIKey: JQYYDAPQCHWQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 1-(piperidin-4-yl)-3H-indol-2-one
• Synonyms: 1-(Piperidin-4-yl)-2-oxindole; 1,3-Dihydro-1-(piperidin-4-yl)-2H-indol-2-one; 1,3-Dihydro-1-(piperidin-4-yl)-(2H)-indol-2-one; 1-PIPERIDIN-4-YL-1,3-DIHYDRO-2H-INDOL-2-ONE

Database IDs

• CAS Number: 90536-91-7; 16223-25-9
• MDL Number: MFCD03426085
• PubChem SID: 160973803
• PubChem CID: 2761152

CALCULATED PROPERTIES

• Log P: 0.57987446
• Molar Refractivity: 62.8572 cm^3
• Polarizability: 24.480783 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.053446
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6402318
• LogD (pH = 7.4): -1.9544444

PROPERTIES

Physical Property

• Melting Point: 163-166°C; 171-174°C

Safety Information

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

Product Information

• Purity: 98%