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

• ChemBase ID: 311874
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)N)CC1OCCC1
• Canonical SMILES: Nc1ccc2c(c1)C(=O)N(C2=O)CC1CCCO1
• InChI: InChI=1S/C13H14N2O3/c14-8-3-4-10-11(6-8)13(17)15(12(10)16)7-9-2-1-5-18-9/h3-4,6,9H,1-2,5,7,14H2
• InChIKey: TTYSIUHVAUMLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-amino-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 5-amino-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• CAS Number: 434297-53-7
• MDL Number: MFCD02767207

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5065546
• LogD (pH = 7.4): 0.5067596
• Log P: 0.5067622
• Molar Refractivity: 67.1666 cm^3
• Polarizability: 24.489796 Å^3
• Polar Surface Area: 72.63 Å^2