5-(piperazin-1-yl)-1-benzofuran-2-carboxamide

• ChemBase ID: 290111
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: O=C(c1cc2cc(N3CCNCC3)ccc2o1)N
• Canonical SMILES: NC(=O)c1oc2c(c1)cc(cc2)N1CCNCC1
• InChI: InChI=1S/C13H15N3O2/c14-13(17)12-8-9-7-10(1-2-11(9)18-12)16-5-3-15-4-6-16/h1-2,7-8,15H,3-6H2,(H2,14,17)
• InChIKey: LLRGOAFFRRUFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazin-1-yl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-(piperazin-1-yl)-1-benzofuran-2-carboxamide
• Synonyms: 5-(Piperazin-1-yl)benzofuran-2-carboxamide; 1-(2-Aminocarbonylbenzofuran-5-yl)piperazine

Database IDs

• CAS Number: 183288-46-2
• PubChem SID: 180675642
• PubChem CID: 9834719

CALCULATED PROPERTIES

• Acid pKa: 14.193323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5230825
• LogD (pH = 7.4): -0.99704534
• Log P: 0.47512615
• Molar Refractivity: 69.039 cm^3
• Polarizability: 26.842688 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%