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

• ChemBase ID: 12748
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C(=O)(C)c1oc2c(c1N)cccc2
• Canonical SMILES: CC(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C10H9NO2/c1-6(12)10-9(11)7-4-2-3-5-8(7)13-10/h2-5H,11H2,1H3
• InChIKey: NNQBNOWMBVHDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 49615-96-5
• MDL Number: MFCD00223129
• PubChem SID: 160976055
• PubChem CID: 654095

CALCULATED PROPERTIES

• Acid pKa: 14.834546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4310919
• LogD (pH = 7.4): 1.4310919
• Log P: 1.4310919
• Molar Refractivity: 49.8798 cm^3
• Polarizability: 19.587591 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.084

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%