2-(furan-2-carbonyl)-1-benzofuran-3-amine

• ChemBase ID: 232582
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: c1(c(c2c(o1)cccc2)N)C(=O)c1occc1
• Canonical SMILES: O=C(c1oc2c(c1N)cccc2)c1ccco1
• InChI: InChI=1S/C13H9NO3/c14-11-8-4-1-2-5-9(8)17-13(11)12(15)10-6-3-7-16-10/h1-7H,14H2
• InChIKey: WUJHSEBHZVJTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-carbonyl)-1-benzofuran-3-amine
• IUPAC Traditional name: 2-(furan-2-carbonyl)-1-benzofuran-3-amine
• Synonyms: (3-amino-1-benzofuran-2-yl)(2-furyl)methanone

Database IDs

• MDL Number: MFCD04623493
• PubChem SID: 164288492
• PubChem CID: 2398025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.393044
• LogD (pH = 7.4): 2.393044
• Log P: 2.393044
• Molar Refractivity: 62.4434 cm^3
• Polarizability: 24.366213 Å^3
• Polar Surface Area: 69.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 2.859

Product Information

• Purity: 95%