N-(5-amino-2-chlorophenyl)furan-2-carboxamide

• ChemBase ID: 45384
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: C(=O)(Nc1cc(N)ccc1Cl)c1occc1
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccco1)Cl
• InChI: InChI=1S/C11H9ClN2O2/c12-8-4-3-7(13)6-9(8)14-11(15)10-2-1-5-16-10/h1-6H,13H2,(H,14,15)
• InChIKey: KKOYVDRWJKRGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-chlorophenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(5-amino-2-chlorophenyl)furan-2-carboxamide
• Synonyms: N-(5-Amino-2-chlorophenyl)-2-furamide

Database IDs

• CAS Number: 505066-17-1
• MDL Number: MFCD03724054
• PubChem SID: 162050147
• PubChem CID: 763202

CALCULATED PROPERTIES

• Acid pKa: 10.093634
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.899043
• LogD (pH = 7.4): 1.9004345
• Log P: 1.900496
• Molar Refractivity: 63.4876 cm^3
• Polarizability: 22.867779 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false