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

• ChemBase ID: 68932
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: N1C(=O)Cc2c(cccc12)OC
• Canonical SMILES: COc1cccc2c1CC(=O)N2
• InChI: InChI=1S/C9H9NO2/c1-12-8-4-2-3-7-6(8)5-9(11)10-7/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: WINOEVFNWAEXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 4-methoxy-1,3-dihydroindol-2-one
• Synonyms: 4-Methoxyoxindole; 4-METHOXY-2-INDOLINONE

Database IDs

• CAS Number: 7699-17-4
• MDL Number: MFCD07368221
• PubChem SID: 162034662
• PubChem CID: 596001

CALCULATED PROPERTIES

• Acid pKa: 12.0183735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91437876
• LogD (pH = 7.4): 0.9143685
• Log P: 0.91437894
• Molar Refractivity: 46.0481 cm^3
• Polarizability: 16.998642 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%