ethyl 1,4-diazepane-1-carboxylate

• ChemBase ID: 266540
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: C(=O)(N1CCCNCC1)OCC
• Canonical SMILES: CCOC(=O)N1CCNCCC1
• InChI: InChI=1S/C8H16N2O2/c1-2-12-8(11)10-6-3-4-9-5-7-10/h9H,2-7H2,1H3
• InChIKey: CYXOGUSFYRBSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09803416
• PubChem SID: 164322450
• PubChem CID: 15289249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.959921
• LogD (pH = 7.4): -1.3258761
• Log P: -0.08280572
• Molar Refractivity: 46.2523 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.858

Product Information

• Purity: 95%