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

• ChemBase ID: 45537
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(Nc1c(cc(N)cc1)Cl)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc(cc1Cl)N
• InChI: InChI=1S/C11H13ClN2O2/c12-8-6-7(13)3-4-9(8)14-11(15)10-2-1-5-16-10/h3-4,6,10H,1-2,5,13H2,(H,14,15)
• InChIKey: QYJNPCULYBHFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-chlorophenyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-(4-amino-2-chlorophenyl)oxolane-2-carboxamide
• Synonyms: N-(4-Amino-2-chlorophenyl)tetrahydro-2-furancarboxamide

Database IDs

• MDL Number: MFCD09044123
• PubChem SID: 162050300
• PubChem CID: 16771812

CALCULATED PROPERTIES

• Polarizability: 23.762363 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.481385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4270486
• LogD (pH = 7.4): 1.4296701
• Log P: 1.4297072
• Molar Refractivity: 64.1659 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false