ethyl 4-oxoazepane-1-carboxylate

• ChemBase ID: 163624
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C1C(=O)CCCN(C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCCC(=O)CC1
• InChI: InChI=1S/C9H15NO3/c1-2-13-9(12)10-6-3-4-8(11)5-7-10/h2-7H2,1H3
• InChIKey: IBUMPBFHLUYONP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-oxoazepane-1-carboxylate
• IUPAC Traditional name: ethyl 4-oxoazepane-1-carboxylate
• Synonyms: Hexahydro-4-oxo-1H-azepine-1-carboxylic Acid Ethyl Ester; 4-Oxoazepane-1-carboxylic Acid Ethyl Ester; Ethyl 4-Oxoazepane-1-carboxylate; 1-Carbethoxyazepan-4-one

Database IDs

• CAS Number: 56515-89-0
• PubChem SID: 162257759
• PubChem CID: 12666086

CALCULATED PROPERTIES

• Acid pKa: 18.977814
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6647874
• LogD (pH = 7.4): 0.6647874
• Log P: 0.6647874
• Molar Refractivity: 47.8619 cm^3
• Polarizability: 18.603695 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethanol
• Apperance: Colourless Oil

Safety Information

• Storage Condition: Refrigerator