7-amino-4,5,6-trimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 56016
• Molecular Formular: C11H13NO5
• Molecular Mass: 239.22462
• Monoisotopic Mass: 239.07937252
• SMILES: c12c(c(c(c(c1N)OC)OC)OC)COC2=O
• Canonical SMILES: COc1c(OC)c(N)c2c(c1OC)COC2=O
• InChI: InChI=1S/C11H13NO5/c1-14-8-5-4-17-11(13)6(5)7(12)9(15-2)10(8)16-3/h4,12H2,1-3H3
• InChIKey: WZNDAKTYNNRHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4,5,6-trimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 7-amino-4,5,6-trimethoxy-3H-2-benzofuran-1-one
• Synonyms: 7-Amino-4,5,6-trimethoxy-2-benzofuran-1(3H)-one

Database IDs

• MDL Number: MFCD10038761
• PubChem SID: 162060779
• PubChem CID: 16766681

CALCULATED PROPERTIES

• Acid pKa: 15.575391
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8755878
• LogD (pH = 7.4): 0.876005
• Log P: 0.87601036
• Molar Refractivity: 60.7279 cm^3
• Polarizability: 22.81558 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false