oxolane-3-carboxamide

• ChemBase ID: 279364
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C(=O)(C1COCC1)N
• Canonical SMILES: NC(=O)C1COCC1
• InChI: InChI=1S/C5H9NO2/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H2,6,7)
• InChIKey: DUXPFRRFZLRICX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolane-3-carboxamide
• IUPAC Traditional name: oxolane-3-carboxamide
• Synonyms: oxolane-3-carboxamide

Database IDs

• MDL Number: MFCD12022289
• PubChem SID: 164335274
• PubChem CID: 21982383

CALCULATED PROPERTIES

• Acid pKa: 16.174143
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.89794374
• LogD (pH = 7.4): -0.89794374
• Log P: -0.89794374
• Molar Refractivity: 28.4616 cm^3
• Polarizability: 11.166473 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): -1.051

Product Information

• Purity: 95%