1-(1,4-diazepan-1-yl)propan-1-one

• ChemBase ID: 261448
• Molecular Formular: C8H16N2O
• Molecular Mass: 156.22544
• Monoisotopic Mass: 156.12626314
• SMILES: N1(C(=O)CC)CCCNCC1
• Canonical SMILES: CCC(=O)N1CCNCCC1
• InChI: InChI=1S/C8H16N2O/c1-2-8(11)10-6-3-4-9-5-7-10/h9H,2-7H2,1H3
• InChIKey: BFOKZEUBUDXELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-diazepan-1-yl)propan-1-one
• IUPAC Traditional name: 1-(1,4-diazepan-1-yl)propan-1-one
• Synonyms: 1-(1,4-diazepan-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD09048622
• PubChem SID: 164317358
• PubChem CID: 16776172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2375617
• LogD (pH = 7.4): -1.604862
• Log P: -0.35836896
• Molar Refractivity: 44.507 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): -0.545

Product Information

• Purity: 95%