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

• ChemBase ID: 268457
• Molecular Formular: C13H16Cl2N2O
• Molecular Mass: 287.18494
• Monoisotopic Mass: 286.0639685
• SMILES: C1(=O)Nc2c(C1C1CCNCC1)ccc(c2)Cl.Cl
• Canonical SMILES: O=C1Nc2c(C1C1CCNCC1)ccc(c2)Cl.Cl
• InChI: InChI=1S/C13H15ClN2O.ClH/c14-9-1-2-10-11(7-9)16-13(17)12(10)8-3-5-15-6-4-8;/h1-2,7-8,12,15H,3-6H2,(H,16,17);1H
• InChIKey: QHOCGPCYQJPUET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(piperidin-4-yl)-2,3-dihydro-1H-indol-2-one hydrochloride
• IUPAC Traditional name: 6-chloro-3-(piperidin-4-yl)-1,3-dihydroindol-2-one hydrochloride
• Synonyms: 6-chloro-3-(piperidin-4-yl)-2,3-dihydro-1H-indol-2-one hydrochloride

Database IDs

• MDL Number: MFCD16817410
• PubChem SID: 164324367
• PubChem CID: 50988447

CALCULATED PROPERTIES

• Acid pKa: 13.061109
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4105859
• LogD (pH = 7.4): -0.74365014
• Log P: 1.8107246
• Molar Refractivity: 69.344 cm^3
• Polarizability: 26.35005 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 1.809

Product Information

• Purity: 95%