N-(3-amino-2-methylphenyl)oxolane-2-carboxamide

• ChemBase ID: 45526
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)C1OCCC1
• Canonical SMILES: O=C(C1CCCO1)Nc1cccc(c1C)N
• InChI: InChI=1S/C12H16N2O2/c1-8-9(13)4-2-5-10(8)14-12(15)11-6-3-7-16-11/h2,4-5,11H,3,6-7,13H2,1H3,(H,14,15)
• InChIKey: HIEKTYBASQSBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)oxolane-2-carboxamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)oxolane-2-carboxamide
• Synonyms: N-(3-Amino-2-methylphenyl)tetrahydro-2-furancarboxamide

Database IDs

• MDL Number: MFCD09050692
• PubChem SID: 162050289
• PubChem CID: 16778218

CALCULATED PROPERTIES

• Acid pKa: 12.943005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3293169
• LogD (pH = 7.4): 1.3389583
• Log P: 1.3390838
• Molar Refractivity: 64.4023 cm^3
• Polarizability: 23.605465 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