1,4-oxazepan-5-one

• ChemBase ID: 263778
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C1(=O)NCCOCC1
• Canonical SMILES: O=C1NCCOCC1
• InChI: InChI=1S/C5H9NO2/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7)
• InChIKey: OXDIYMHNQAWSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-oxazepan-5-one
• IUPAC Traditional name: 1,4-oxazepan-5-one
• Synonyms: 1,4-oxazepan-5-one; 4-Oxacaprolactam; Tetrahydro-1,4-oxazepin-5(2H)-one; 1,4-Oxazepan-5-one; 1,4-氧代氮杂烷-5-酮

Database IDs

• CAS Number: 10341-26-1
• MDL Number: MFCD02683091
• PubChem SID: 164319688
• PubChem CID: 7023020

CALCULATED PROPERTIES

• Acid pKa: 14.374107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.915246
• LogD (pH = 7.4): -0.91524607
• Log P: -0.915246
• Molar Refractivity: 28.5464 cm^3
• Polarizability: 11.166473 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C; 81 - 83°C
• Hydrophobicity(logP): -0.961

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%