ethyl 5-oxo-1,4-diazepane-1-carboxylate

• ChemBase ID: 260177
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: C(=O)(N1CCC(=O)NCC1)OCC
• Canonical SMILES: CCOC(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C8H14N2O3/c1-2-13-8(12)10-5-3-7(11)9-4-6-10/h2-6H2,1H3,(H,9,11)
• InChIKey: NPWNEOWJDRCIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-oxo-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: ethyl 5-oxo-1,4-diazepane-1-carboxylate
• Synonyms: ethyl 5-oxo-1,4-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD12197137
• PubChem SID: 164316087
• PubChem CID: 15062867

CALCULATED PROPERTIES

• Acid pKa: 14.362681
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6466326
• LogD (pH = 7.4): -0.6466326
• Log P: -0.64663255
• Molar Refractivity: 46.1654 cm^3
• Polarizability: 17.940308 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 0.304

Product Information

• Purity: 95%