ethyl 2-(azepan-2-ylidene)acetate

• ChemBase ID: 86045
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: N1/C(=C\C(=O)OCC)/CCCCC1
• Canonical SMILES: CCOC(=O)/C=C\1/CCCCCN1
• InChI: InChI=1S/C10H17NO2/c1-2-13-10(12)8-9-6-4-3-5-7-11-9/h8,11H,2-7H2,1H3
• InChIKey: BRZCSNCXDNQBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(azepan-2-ylidene)acetate
• IUPAC Traditional name: ethyl 2-(azepan-2-ylidene)acetate
• Synonyms: 2-(2-Ethoxy-2-oxoethylidene)azepane; 2-(2-Ethoxy-2-oxoethylidene)hexahydro-1H-azepine; 2-(2-Ethoxy-2-oxoethylidene)homopiperidine; Ethyl (azepan-2-ylidene)acetate

Database IDs

• CAS Number: 50621-08-4
• MDL Number: MFCD00068186
• PubChem SID: 162073161
• PubChem CID: 5915647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.907613
• LogD (pH = 7.4): 1.469504
• Log P: 1.4844359
• Molar Refractivity: 53.0324 cm^3
• Polarizability: 20.081154 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful