ethyl 2-(azepan-1-yl)acetate

• ChemBase ID: 57177
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C1CN(CCCC1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCCCCC1
• InChI: InChI=1S/C10H19NO2/c1-2-13-10(12)9-11-7-5-3-4-6-8-11/h2-9H2,1H3
• InChIKey: ROESXCPJJVXAQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(azepan-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(azepan-1-yl)acetate
• Synonyms: Ethyl azepan-1-ylacetate

Database IDs

• CAS Number: 99176-11-1
• MDL Number: MFCD06080426
• PubChem SID: 162061940
• PubChem CID: 22198097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.552208
• LogD (pH = 7.4): 1.0960617
• Log P: 1.4657896
• Molar Refractivity: 52.3334 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false