3-(methylamino)azepan-2-one

• ChemBase ID: 268287
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C1(=O)NCCCCC1NC
• Canonical SMILES: CNC1CCCCNC1=O
• InChI: InChI=1S/C7H14N2O/c1-8-6-4-2-3-5-9-7(6)10/h6,8H,2-5H2,1H3,(H,9,10)
• InChIKey: DWDJOZZRBORZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)azepan-2-one
• IUPAC Traditional name: 3-(methylamino)azepan-2-one
• Synonyms: 3-(methylamino)azepan-2-one

Database IDs

• MDL Number: MFCD00038672
• PubChem SID: 164324197
• PubChem CID: 6455199

CALCULATED PROPERTIES

• Acid pKa: 14.714878
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.309678
• LogD (pH = 7.4): -1.900549
• Log P: -0.23583929
• Molar Refractivity: 39.3842 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): -0.189

Product Information

• Purity: 95%