benzyl 6-amino-5-oxo-1,4-diazepane-1-carboxylate

• ChemBase ID: 800807
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: C1N(CCNC(=O)C1N)C(=O)OCc1ccccc1
• Canonical SMILES: O=C1NCCN(CC1N)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17N3O3/c14-11-8-16(7-6-15-12(11)17)13(18)19-9-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,17)
• InChIKey: SDCSGJAVJCCSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 6-amino-5-oxo-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: benzyl 6-amino-5-oxo-1,4-diazepane-1-carboxylate
• Synonyms: 6-Amino-5-oxo-[1,4]diazepane-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 784156-97-4

CALCULATED PROPERTIES

• Acid pKa: 14.013981
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9820411
• LogD (pH = 7.4): -0.4051547
• Log P: -0.10100765
• Molar Refractivity: 69.0251 cm^3
• Polarizability: 27.148481 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%