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

• ChemBase ID: 288397
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: O=C1OCc2c1cccc2N
• Canonical SMILES: O=C1OCc2c1cccc2N
• InChI: InChI=1S/C8H7NO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3H,4,9H2
• InChIKey: KOIAVJZQMYBLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 4-amino-3H-2-benzofuran-1-one
• Synonyms: 4-Aminophthalide

Database IDs

• CAS Number: 59434-19-4
• MDL Number: MFCD04117950
• PubChem SID: 180673928
• PubChem CID: 12284649

CALCULATED PROPERTIES

• Acid pKa: 15.305907
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.69892377
• LogD (pH = 7.4): 0.6990228
• Log P: 0.69902414
• Molar Refractivity: 41.3383 cm^3
• Polarizability: 15.164981 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%