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

• ChemBase ID: 260347
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(O)CN.Cl
• Canonical SMILES: NCC(CN1C(=O)c2c(C1=O)cccc2)O.Cl
• InChI: InChI=1S/C11H12N2O3.ClH/c12-5-7(14)6-13-10(15)8-3-1-2-4-9(8)11(13)16;/h1-4,7,14H,5-6,12H2;1H
• InChIKey: CSFSKNBKKOHUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197181
• PubChem SID: 164316257
• PubChem CID: 22219128

CALCULATED PROPERTIES

• Acid pKa: 14.493413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4496303
• LogD (pH = 7.4): -2.2466896
• Log P: -0.51021963
• Molar Refractivity: 58.1238 cm^3
• Polarizability: 21.84366 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -0.077

Product Information

• Purity: 95%