ethyl 2-(2-oxoazepan-1-yl)acetate

• ChemBase ID: 234978
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)CCCCC1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN1CCCCCC1=O
• InChI: InChI=1S/C10H17NO3/c1-2-14-10(13)8-11-7-5-3-4-6-9(11)12/h2-8H2,1H3
• InChIKey: DUMIQCQZFWRSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-oxoazepan-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(2-oxoazepan-1-yl)acetate
• Synonyms: ethyl (2-oxoazepan-1-yl)acetate

Database IDs

• CAS Number: 61516-76-5
• MDL Number: MFCD06360129
• PubChem SID: 164290888
• PubChem CID: 5169132

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.51388925
• LogD (pH = 7.4): 0.51388943
• Log P: 0.51388943
• Molar Refractivity: 51.9589 cm^3
• Polarizability: 20.43282 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.588

Product Information

• Purity: 95%