N-(3-aminophenyl)furan-3-carboxamide

• ChemBase ID: 266734
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(C(=O)Nc2cc(N)ccc2)cocc1
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1cocc1
• InChI: InChI=1S/C11H10N2O2/c12-9-2-1-3-10(6-9)13-11(14)8-4-5-15-7-8/h1-7H,12H2,(H,13,14)
• InChIKey: PJCAHHYYWBCYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)furan-3-carboxamide
• IUPAC Traditional name: N-(3-aminophenyl)furan-3-carboxamide
• Synonyms: N-(3-aminophenyl)furan-3-carboxamide

Database IDs

• MDL Number: MFCD09046813
• PubChem SID: 164322644
• PubChem CID: 16774426

CALCULATED PROPERTIES

• Acid pKa: 12.085743
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3702834
• LogD (pH = 7.4): 1.3763634
• Log P: 1.3764502
• Molar Refractivity: 58.8053 cm^3
• Polarizability: 20.954185 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.599

Product Information

• Purity: 95%