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

• ChemBase ID: 262155
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCN.Cl
• Canonical SMILES: NCCN1C(=O)c2c(C1=O)cccc2.Cl
• InChI: InChI=1S/C10H10N2O2.ClH/c11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14;/h1-4H,5-6,11H2;1H
• InChIKey: UIRMSBGEEQIABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride
• IUPAC Traditional name: 2-(2-aminoethyl)isoindole-1,3-dione hydrochloride
• Synonyms: 2-(2-aminoethyl)-2,3-dihydro-1H-isoindole-1,3-dione hydrochloride; N-(2-Amino-ethyl)-phthalimide hydrochloride

Database IDs

• CAS Number: 30250-67-0
• MDL Number: MFCD08272836
• PubChem SID: 164318065
• PubChem CID: 22063849

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.816993
• LogD (pH = 7.4): -1.6054001
• Log P: 0.120115295
• Molar Refractivity: 52.1613 cm^3
• Polarizability: 19.354307 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 269 - 271°C
• Hydrophobicity(logP): 0.752

Product Information

• Purity: 95%; 96%