5-methoxy-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 795953
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: O=C1NC(=O)c2ccc(cc12)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)NC2=O
• InChI: InChI=1S/C9H7NO3/c1-13-5-2-3-6-7(4-5)9(12)10-8(6)11/h2-4H,1H3,(H,10,11,12)
• InChIKey: BIANPEOCBJDOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-methoxy-2H-isoindole-1,3-dione
• Synonyms: 4-methoxyphthalimide

Database IDs

• CAS Number: 50727-04-3

CALCULATED PROPERTIES

• Acid pKa: 8.41202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5351893
• LogD (pH = 7.4): 0.4958826
• Log P: 0.53575176
• Molar Refractivity: 45.778 cm^3
• Polarizability: 16.714369 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%