2-[2-(methylamino)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride

• ChemBase ID: 243154
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCNC.Cl
• Canonical SMILES: CNCCN1C(=O)c2c(C1=O)cccc2.Cl
• InChI: InChI=1S/C11H12N2O2.ClH/c1-12-6-7-13-10(14)8-4-2-3-5-9(8)11(13)15;/h2-5,12H,6-7H2,1H3;1H
• InChIKey: PCHJQTVIFLSWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylamino)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride
• IUPAC Traditional name: 2-[2-(methylamino)ethyl]isoindole-1,3-dione hydrochloride
• Synonyms: 2-[2-(methylamino)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride

Database IDs

• MDL Number: MFCD08272837
• PubChem SID: 164299064
• PubChem CID: 71757183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6313567
• LogD (pH = 7.4): -1.6004667
• Log P: 0.5526957
• Molar Refractivity: 56.9359 cm^3
• Polarizability: 21.189161 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): 1.038

Product Information

• Purity: 95%