5-amino-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 12567
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: c12c(COC1=O)cc(cc2)N
• Canonical SMILES: Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2
• InChIKey: ISMUWQMUWFPFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 5-amino-3H-2-benzofuran-1-one
• Synonyms: 5-amino-2-benzofuran-1(3H)-one; 5-Amino-3H-isobenzofuran-1-one; 5-aminoisobenzofuran-1(3H)-one

Database IDs

• CAS Number: 65399-05-5
• MDL Number: MFCD00778315
• PubChem SID: 160975874
• PubChem CID: 720669

CALCULATED PROPERTIES

• Acid pKa: 15.65041
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6986336
• LogD (pH = 7.4): 0.6990192
• Log P: 0.69902414
• Molar Refractivity: 41.3383 cm^3
• Polarizability: 15.163923 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false