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

• ChemBase ID: 273289
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCCN.Cl
• Canonical SMILES: NCCCCN1C(=O)c2c(C1=O)cccc2.Cl
• InChI: InChI=1S/C12H14N2O2.ClH/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16;/h1-2,5-6H,3-4,7-8,13H2;1H
• InChIKey: RFOHHXVSYWABJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483316
• PubChem SID: 164329199
• PubChem CID: 22118514

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3175933
• LogD (pH = 7.4): -1.6954575
• Log P: 0.6974377
• Molar Refractivity: 61.6713 cm^3
• Polarizability: 23.025717 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 1.214

Product Information

• Purity: 95%