3-amino-N-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-2-carboxamide

• ChemBase ID: 115191
• Molecular Formular: C16H12N2O4
• Molecular Mass: 296.27748
• Monoisotopic Mass: 296.07970687
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1oc2c(c1N)cccc2)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H12N2O4/c17-14-10-3-1-2-4-11(10)22-15(14)16(19)18-9-5-6-12-13(7-9)21-8-20-12/h1-7H,8,17H2,(H,18,19)
• InChIKey: UFFYBHHRGOBBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3-amino-N-(2H-1,3-benzodioxol-5-yl)-1-benzofuran-2-carboxamide
• Synonyms: 3-amino-N-1,3-benzodioxol-5-yl-1-benzofuran-2-carboxamide

Database IDs

• MDL Number: MFCD11588901
• PubChem SID: 162101230
• PubChem CID: 28289613

CALCULATED PROPERTIES

• Acid pKa: 10.396814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5885575
• LogD (pH = 7.4): 2.5881472
• Log P: 2.5885627
• Molar Refractivity: 80.7774 cm^3
• Polarizability: 30.927885 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.936

Product Information

• Purity: 95+%