6-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 65450
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: c12C(=O)NCc1cc(c(c2)OC)C
• Canonical SMILES: COc1cc2C(=O)NCc2cc1C
• InChI: InChI=1S/C10H11NO2/c1-6-3-7-5-11-10(12)8(7)4-9(6)13-2/h3-4H,5H2,1-2H3,(H,11,12)
• InChIKey: BTWSJGZHCFLRDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 6-methoxy-5-methyl-2,3-dihydroisoindol-1-one
• Synonyms: 6-Methoxy-5-methyl-2,3-dihydro-1H-isoindol-1-one

Database IDs

• MDL Number: MFCD12924304
• PubChem SID: 162031189
• PubChem CID: 66545183

CALCULATED PROPERTIES

• Acid pKa: 14.2393055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1545396
• LogD (pH = 7.4): 1.1545396
• Log P: 1.1545396
• Molar Refractivity: 50.0921 cm^3
• Polarizability: 18.557701 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C; 164-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%