5-amino-1-benzofuran-2-carboxamide

• ChemBase ID: 258575
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(oc2c(c1)cc(N)cc2)C(=O)N
• Canonical SMILES: Nc1ccc2c(c1)cc(o2)C(=O)N
• InChI: InChI=1S/C9H8N2O2/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,10H2,(H2,11,12)
• InChIKey: CUTZNNILULIIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-amino-1-benzofuran-2-carboxamide
• Synonyms: 5-amino-1-benzofuran-2-carboxamide

Database IDs

• MDL Number: MFCD12912745
• PubChem SID: 164314485
• PubChem CID: 9855614

CALCULATED PROPERTIES

• Acid pKa: 14.202952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.07121296
• LogD (pH = 7.4): 0.07404847
• Log P: 0.074084684
• Molar Refractivity: 48.5554 cm^3
• Polarizability: 18.680498 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.228

Product Information

• Purity: 95%