methyl 3-oxo-1,4-diazepane-1-carboxylate

• ChemBase ID: 270205
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: N1(C(=O)OC)CC(=O)NCCC1
• Canonical SMILES: COC(=O)N1CCCNC(=O)C1
• InChI: InChI=1S/C7H12N2O3/c1-12-7(11)9-4-2-3-8-6(10)5-9/h2-5H2,1H3,(H,8,10)
• InChIKey: MJCORWUGAKBFCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: methyl 3-oxo-1,4-diazepane-1-carboxylate
• Synonyms: methyl 3-oxo-1,4-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD17167233
• PubChem SID: 164326115
• PubChem CID: 52420636

CALCULATED PROPERTIES

• Acid pKa: 14.066442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1804935
• LogD (pH = 7.4): -1.1804936
• Log P: -1.1804935
• Molar Refractivity: 41.5828 cm^3
• Polarizability: 16.121458 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -0.135

Product Information

• Purity: 95%