N-(4-aminophenyl)furan-2-carboxamide

• ChemBase ID: 14399
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(C(=O)Nc2ccc(cc2)N)ccco1
• Canonical SMILES: Nc1ccc(cc1)NC(=O)c1ccco1
• InChI: InChI=1S/C11H10N2O2/c12-8-3-5-9(6-4-8)13-11(14)10-2-1-7-15-10/h1-7H,12H2,(H,13,14)
• InChIKey: HWMFFWCDLWDYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(4-aminophenyl)furan-2-carboxamide
• Synonyms: N-(4-aminophenyl)furan-2-carboxamide; Furan-2-carboxylic acid (4-amino-phenyl)-amide; N-(4-aminophenyl)-2-furamide

Database IDs

• CAS Number: 21838-58-4
• MDL Number: MFCD01171822
• PubChem SID: 160977706
• PubChem CID: 721119

CALCULATED PROPERTIES

• Acid pKa: 11.148027
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2905234
• LogD (pH = 7.4): 1.2963022
• Log P: 1.2964513
• Molar Refractivity: 58.6828 cm^3
• Polarizability: 20.955791 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.599

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%