3-(7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 287831
• Molecular Formular: C16H13NO4
• Molecular Mass: 283.27872
• Monoisotopic Mass: 283.0844579
• SMILES: O=C1Nc2c(cccc2)C1c1c(O)cc2OCCOc2c1
• Canonical SMILES: O=C1Nc2c(C1c1cc3OCCOc3cc1O)cccc2
• InChI: InChI=1S/C16H13NO4/c18-12-8-14-13(20-5-6-21-14)7-10(12)15-9-3-1-2-4-11(9)17-16(15)19/h1-4,7-8,15,18H,5-6H2,(H,17,19)
• InChIKey: OYKAKASLTRZSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-(7-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dihydroindol-2-one
• Synonyms: 3-(7-Hydroxy-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)indolin-2-one

Database IDs

• CAS Number: 1245647-80-6
• PubChem SID: 180673362
• PubChem CID: 46941594

CALCULATED PROPERTIES

• Acid pKa: 9.591562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9583727
• LogD (pH = 7.4): 1.9556394
• Log P: 1.9584076
• Molar Refractivity: 77.1927 cm^3
• Polarizability: 28.995426 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%