2-(4-methylbenzoyl)-1-benzofuran-3-amine

• ChemBase ID: 113375
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1oc2c(c1N)cccc2
• InChI: InChI=1S/C16H13NO2/c1-10-6-8-11(9-7-10)15(18)16-14(17)12-4-2-3-5-13(12)19-16/h2-9H,17H2,1H3
• InChIKey: XWDKAEJDRNLHKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzoyl)-1-benzofuran-3-amine
• IUPAC Traditional name: 2-(4-methylbenzoyl)-1-benzofuran-3-amine
• Synonyms: (3-Amino-1-benzofuran-2-yl)(4-methylphenyl)methanone

Database IDs

• CAS Number: 333435-40-8
• MDL Number: MFCD01578621
• PubChem SID: 162098884
• PubChem CID: 619566

CALCULATED PROPERTIES

• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8462188
• LogD (pH = 7.4): 3.8462188
• Log P: 3.8462188
• Molar Refractivity: 75.0937 cm^3
• Polarizability: 29.295189 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 3.48

Product Information

• Purity: 95+%