oxane-4-carboxamide

• ChemBase ID: 59215
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1COCCC1C(=O)N
• Canonical SMILES: NC(=O)C1CCOCC1
• InChI: InChI=1S/C6H11NO2/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2,(H2,7,8)
• InChIKey: DGOYLVBDCVINQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-4-carboxamide
• IUPAC Traditional name: oxane-4-carboxamide
• Synonyms: tetrahydropyran-4-carboxamide; Tetrahydro-2H-pyran-4-carboxamide; 4-Carbamoyltetrahydro-2H-pyran; Tetrahydro-2H-pyran-4-carboxamide 98%

Database IDs

• CAS Number: 344329-76-6
• MDL Number: MFCD08235066
• PubChem SID: 162063978
• PubChem CID: 13197203

CALCULATED PROPERTIES

• Acid pKa: 16.344204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60928285
• LogD (pH = 7.4): -0.60928255
• Log P: -0.60928255
• Molar Refractivity: 33.2166 cm^3
• Polarizability: 12.991205 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-183°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%