N-(4-amino-2-chlorophenyl)furan-2-carboxamide

• ChemBase ID: 14726
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: c1(NC(=O)c2ccco2)c(cc(cc1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)NC(=O)c1ccco1
• InChI: InChI=1S/C11H9ClN2O2/c12-8-6-7(13)3-4-9(8)14-11(15)10-2-1-5-16-10/h1-6H,13H2,(H,14,15)
• InChIKey: XGIDNOGYXJDQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01114835
• PubChem SID: 160978033
• PubChem CID: 721121

CALCULATED PROPERTIES

• Acid pKa: 9.896963
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8989912
• LogD (pH = 7.4): 1.8991642
• Log P: 1.900496
• Molar Refractivity: 63.4876 cm^3
• Polarizability: 22.879316 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.819

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%