N-(3-aminophenyl)oxolane-2-carboxamide

• ChemBase ID: 45525
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C(=O)(Nc1cc(N)ccc1)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1cccc(c1)N
• InChI: InChI=1S/C11H14N2O2/c12-8-3-1-4-9(7-8)13-11(14)10-5-2-6-15-10/h1,3-4,7,10H,2,5-6,12H2,(H,13,14)
• InChIKey: XOHYPHZQAPBOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-(3-aminophenyl)oxolane-2-carboxamide
• Synonyms: N-(3-Aminophenyl)tetrahydro-2-furancarboxamide

Database IDs

• MDL Number: MFCD09048425
• PubChem SID: 162050288
• PubChem CID: 16775989

CALCULATED PROPERTIES

• Acid pKa: 12.823308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81393933
• LogD (pH = 7.4): 0.8255113
• Log P: 0.82566243
• Molar Refractivity: 59.3611 cm^3
• Polarizability: 21.843025 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false