ethyl 2-(azepan-1-yl)propanoate

• ChemBase ID: 57180
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: C1CN(CCCC1)C(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)C(N1CCCCCC1)C
• InChI: InChI=1S/C11H21NO2/c1-3-14-11(13)10(2)12-8-6-4-5-7-9-12/h10H,3-9H2,1-2H3
• InChIKey: ITTOPIJVHLMAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(azepan-1-yl)propanoate
• IUPAC Traditional name: ethyl 2-(azepan-1-yl)propanoate
• Synonyms: Ethyl 2-azepan-1-ylpropanoate

Database IDs

• MDL Number: MFCD08753078
• PubChem SID: 162061943
• PubChem CID: 436209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.27121717
• LogD (pH = 7.4): 1.4660981
• Log P: 2.0345538
• Molar Refractivity: 56.8273 cm^3
• Polarizability: 22.55125 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