benzyl 4-oxoazepane-1-carboxylate

• ChemBase ID: 64879
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: c1cccc(c1)COC(=O)N1CCC(=O)CCC1
• Canonical SMILES: O=C1CCCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO3/c16-13-7-4-9-15(10-8-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
• InChIKey: ORJQXZSDLARZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-oxoazepane-1-carboxylate
• IUPAC Traditional name: benzyl 4-oxoazepane-1-carboxylate
• Synonyms: Perhydroazepin-4-one, N-CBZ protected; Azepan-4-one, N-CBZ protected; Benzyl 4-oxoazepane-1-carboxylate

Database IDs

• CAS Number: 83621-33-4
• MDL Number: MFCD03788442
• PubChem SID: 162030618
• PubChem CID: 1512681

CALCULATED PROPERTIES

• Acid pKa: 18.977812
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0324526
• LogD (pH = 7.4): 2.0324526
• Log P: 2.0324526
• Molar Refractivity: 67.7259 cm^3
• Polarizability: 26.307358 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 93%; 95+%; 97%