5-methoxy-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 68933
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N1C(=O)Cc2cc(ccc12)OC
• Canonical SMILES: COc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C9H9NO2/c1-12-7-2-3-8-6(4-7)5-9(11)10-8/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: DFGZEOUBIHLXFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 5-methoxy-1,3-dihydroindol-2-one
• Synonyms: 5-Methoxyoxindole

Database IDs

• CAS Number: 7699-18-5
• MDL Number: MFCD01860251
• PubChem SID: 162034663
• PubChem CID: 1514286

CALCULATED PROPERTIES

• Acid pKa: 11.965535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91437876
• LogD (pH = 7.4): 0.91436714
• Log P: 0.91437894
• Molar Refractivity: 46.0481 cm^3
• Polarizability: 16.997736 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%