furan-2-carboxamide

• ChemBase ID: 40592
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: c1(C(=O)N)occc1
• Canonical SMILES: NC(=O)c1ccco1
• InChI: InChI=1S/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)
• InChIKey: TVFIYRKPCACCNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: furan-2-carboxamide
• IUPAC Traditional name: furamide
• Synonyms: Furan-2-carboxamide; 2-Furamide; 2-Furamide; Furan-2-carboxamide; 2-糠酰胺

Database IDs

• CAS Number: 609-38-1
• MDL Number: MFCD00236147
• PubChem SID: 162045355
• PubChem CID: 69108

CALCULATED PROPERTIES

• Acid pKa: 13.5643835
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.11586724
• LogD (pH = 7.4): -0.11586698
• Log P: -0.11586724
• Molar Refractivity: 27.5273 cm^3
• Polarizability: 10.108168 Å^3
• Polar Surface Area: 56.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136°C; 138 - 140 °C; 138-140°C; 139-142°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 是

Product Information

• Purity: >95%; 95+%; 97%