2-(morpholin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 102007
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC1OCCNC1
• Canonical SMILES: O=C1N(CC2OCCNC2)C(=O)c2c1cccc2
• InChI: InChI=1S/C13H14N2O3/c16-12-10-3-1-2-4-11(10)13(17)15(12)8-9-7-14-5-6-18-9/h1-4,9,14H,5-8H2
• InChIKey: UXEHWYCZZGPXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(morpholin-2-ylmethyl)isoindole-1,3-dione
• Synonyms: 2-(1,4-oxazinan-2-ylmethyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• CAS Number: 499771-20-9
• MDL Number: MFCD04115418
• PubChem SID: 162089528
• PubChem CID: 2801580

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3066137
• LogD (pH = 7.4): -0.59723145
• Log P: 0.3939623
• Molar Refractivity: 65.6806 cm^3
• Polarizability: 24.86051 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%