4-methyl-1,4-diazepan-5-one

• ChemBase ID: 804607
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1NCCN(C(=O)C1)C
• Canonical SMILES: CN1CCNCCC1=O
• InChI: InChI=1S/C6H12N2O/c1-8-5-4-7-3-2-6(8)9/h7H,2-5H2,1H3
• InChIKey: AFXBHHCUPRNJEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 4-methyl-1,4-diazepan-5-one
• Synonyms: 4-METHYL-1,4-DIAZEPAN-5-ONE

Database IDs

• CAS Number: 172314-56-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5652392
• LogD (pH = 7.4): -1.8331734
• Log P: -1.0089978
• Molar Refractivity: 35.124 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%