N-(3-amino-4-chlorophenyl)furan-2-carboxamide

• ChemBase ID: 23129
• Molecular Formular: C11H9ClN2O2
• Molecular Mass: 236.65436
• Monoisotopic Mass: 236.03525522
• SMILES: C(=O)(c1occc1)Nc1cc(c(cc1)Cl)N
• Canonical SMILES: O=C(c1ccco1)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C11H9ClN2O2/c12-8-4-3-7(6-9(8)13)14-11(15)10-2-1-5-16-10/h1-6H,13H2,(H,14,15)
• InChIKey: GIEYDJPZTRKYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)furan-2-carboxamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)furan-2-carboxamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-furamide

Database IDs

• MDL Number: MFCD09050706
• PubChem SID: 160986436
• PubChem CID: 16778228

CALCULATED PROPERTIES

• Acid pKa: 11.0107355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9002852
• LogD (pH = 7.4): 1.9003922
• Log P: 1.900496
• Molar Refractivity: 63.4876 cm^3
• Polarizability: 22.866676 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