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

• ChemBase ID: 30282
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: C1(=O)N(C(=O)c2c1c(N)ccc2)CCO
• Canonical SMILES: OCCN1C(=O)c2c(C1=O)c(N)ccc2
• InChI: InChI=1S/C10H10N2O3/c11-7-3-1-2-6-8(7)10(15)12(4-5-13)9(6)14/h1-3,13H,4-5,11H2
• InChIKey: ZFJCEBBQMMSHIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(2-hydroxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-amino-2-(2-hydroxyethyl)isoindole-1,3-dione
• Synonyms: 4-Amino-2-(2-hydroxy-ethyl)-isoindole-1,3-dione

Database IDs

• MDL Number: MFCD00608248
• PubChem SID: 160993589
• PubChem CID: 745577

CALCULATED PROPERTIES

• Acid pKa: 15.55345
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.048017796
• LogD (pH = 7.4): 0.048070464
• Log P: 0.04807114
• Molar Refractivity: 55.2042 cm^3
• Polarizability: 19.65237 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