1-(7-amino-2-methyl-1-benzofuran-3-yl)ethan-1-one

• ChemBase ID: 115405
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(c(oc2c1cccc2N)C)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)oc2c1cccc2N
• InChI: InChI=1S/C11H11NO2/c1-6(13)10-7(2)14-11-8(10)4-3-5-9(11)12/h3-5H,12H2,1-2H3
• InChIKey: XBLZTPCIFSJUOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-amino-2-methyl-1-benzofuran-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(7-amino-2-methyl-1-benzofuran-3-yl)ethanone
• Synonyms: 1-(7-amino-2-methyl-1-benzofuran-3-yl)ethanone

Database IDs

• MDL Number: MFCD16652883
• PubChem SID: 162100519
• PubChem CID: 33677157

CALCULATED PROPERTIES

• Acid pKa: 15.5490055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0605543
• LogD (pH = 7.4): 1.0606508
• Log P: 1.0606521
• Molar Refractivity: 55.152 cm^3
• Polarizability: 21.353502 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.159

Product Information

• Purity: 95+%