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

• ChemBase ID: 268153
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: C1(=O)Nc2c(C1C1CCNCC1)cccc2.Cl
• Canonical SMILES: O=C1Nc2c(C1C1CCNCC1)cccc2.Cl
• InChI: InChI=1S/C13H16N2O.ClH/c16-13-12(9-5-7-14-8-6-9)10-3-1-2-4-11(10)15-13;/h1-4,9,12,14H,5-8H2,(H,15,16);1H
• InChIKey: DEABHZRRJGJLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-yl)-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 3-(piperidin-4-yl)-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 3-(piperidin-4-yl)-2,3-dihydro-1H-indol-2-one hydrochloride; 3-(Piperidin-4-yl)indolin-2-one hydrochloride

Database IDs

• CAS Number: 79098-85-4
• MDL Number: MFCD16547733
• PubChem SID: 164324063
• PubChem CID: 22380644

CALCULATED PROPERTIES

• Acid pKa: 12.516552
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0146306
• LogD (pH = 7.4): -1.3477035
• Log P: 1.2066799
• Molar Refractivity: 64.5392 cm^3
• Polarizability: 24.481352 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): 0.838

Product Information

• Purity: 95%; 97%