ethyl azepane-2-carboxylate

• ChemBase ID: 239130
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(C1NCCCCC1)OCC
• Canonical SMILES: CCOC(=O)C1CCCCCN1
• InChI: InChI=1S/C9H17NO2/c1-2-12-9(11)8-6-4-3-5-7-10-8/h8,10H,2-7H2,1H3
• InChIKey: SEPAWPFHCJAZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl azepane-2-carboxylate
• IUPAC Traditional name: ethyl azepane-2-carboxylate
• Synonyms: ethyl azepane-2-carboxylate

Database IDs

• MDL Number: MFCD00296947
• PubChem SID: 164295040
• PubChem CID: 15563967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04907948
• LogD (pH = 7.4): 1.191428
• Log P: 1.2946979
• Molar Refractivity: 46.784 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.912

Product Information

• Purity: 95%