5-amino-2-(2-hydroxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 30281
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)N)CCO
• Canonical SMILES: OCCN1C(=O)c2c(C1=O)ccc(c2)N
• InChI: InChI=1S/C10H10N2O3/c11-6-1-2-7-8(5-6)10(15)12(3-4-13)9(7)14/h1-2,5,13H,3-4,11H2
• InChIKey: ILRVFNGCZLKLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(2-hydroxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-amino-2-(2-hydroxyethyl)isoindole-1,3-dione
• Synonyms: 5-Amino-2-(2-hydroxy-ethyl)-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD00614272
• PubChem SID: 160993588
• PubChem CID: 745297

CALCULATED PROPERTIES

• Acid pKa: 15.553451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6021114
• LogD (pH = 7.4): -0.60193115
• Log P: -0.6019289
• Molar Refractivity: 55.2042 cm^3
• Polarizability: 19.650608 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false