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

• ChemBase ID: 262138
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(C(=O)CCC)CCCNCC1
• Canonical SMILES: CCCC(=O)N1CCNCCC1
• InChI: InChI=1S/C9H18N2O/c1-2-4-9(12)11-7-3-5-10-6-8-11/h10H,2-8H2,1H3
• InChIKey: JULGOYFOLAVLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09811954
• PubChem SID: 164318048
• PubChem CID: 10631004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.792993
• LogD (pH = 7.4): -1.1602932
• Log P: 0.08619969
• Molar Refractivity: 49.108 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.016

Product Information

• Purity: 95%