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

• ChemBase ID: 45535
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc(cc1C)N
• InChI: InChI=1S/C12H16N2O2/c1-8-7-9(13)4-5-10(8)14-12(15)11-3-2-6-16-11/h4-5,7,11H,2-3,6,13H2,1H3,(H,14,15)
• InChIKey: XCIVEGSOWIWKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047982
• PubChem SID: 162050298
• PubChem CID: 16775545

CALCULATED PROPERTIES

• Acid pKa: 14.325045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3192567
• LogD (pH = 7.4): 1.3388284
• Log P: 1.3390838
• Molar Refractivity: 64.4023 cm^3
• Polarizability: 23.604382 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