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

• ChemBase ID: 289177
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: O=C1NCCN(C)CC1
• Canonical SMILES: CN1CCNC(=O)CC1
• InChI: InChI=1S/C6H12N2O/c1-8-4-2-6(9)7-3-5-8/h2-5H2,1H3,(H,7,9)
• InChIKey: FZYSZYWKHFCLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-methyl-1,4-diazepan-5-one
• Synonyms: 1-Methyl-1,4-diazepan-5-one

Database IDs

• CAS Number: 5441-40-7
• PubChem SID: 180674708
• PubChem CID: 228402

CALCULATED PROPERTIES

• Acid pKa: 14.878386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8805485
• LogD (pH = 7.4): -2.177584
• Log P: -0.849626
• Molar Refractivity: 35.522 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: 95+%; 97%