2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride

• ChemBase ID: 260295
• Molecular Formular: C14H17ClN2O2
• Molecular Mass: 280.74998
• Monoisotopic Mass: 280.09785547
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC1CCNCC1.Cl
• Canonical SMILES: O=C1N(CC2CCNCC2)C(=O)c2c1cccc2.Cl
• InChI: InChI=1S/C14H16N2O2.ClH/c17-13-11-3-1-2-4-12(11)14(18)16(13)9-10-5-7-15-8-6-10;/h1-4,10,15H,5-9H2;1H
• InChIKey: DYLHPNGHVFENRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-ylmethyl)isoindole-1,3-dione hydrochloride
• Synonyms: 2-(piperidin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride

Database IDs

• MDL Number: MFCD12197163
• PubChem SID: 164316205
• PubChem CID: 14459495

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1998065
• LogD (pH = 7.4): -1.5321311
• Log P: 1.021458
• Molar Refractivity: 69.1859 cm^3
• Polarizability: 25.978342 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%