1-(oxan-4-yl)-1,4-diazepane

• ChemBase ID: 277455
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: N1(C2CCOCC2)CCCNCC1
• Canonical SMILES: O1CCC(CC1)N1CCNCCC1
• InChI: InChI=1S/C10H20N2O/c1-4-11-5-7-12(6-1)10-2-8-13-9-3-10/h10-11H,1-9H2
• InChIKey: PHUQGIXTOHOPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(oxan-4-yl)-1,4-diazepane
• Synonyms: 1-(oxan-4-yl)-1,4-diazepane

Database IDs

• MDL Number: MFCD12825049
• PubChem SID: 164333365
• PubChem CID: 53534397

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.577281
• LogD (pH = 7.4): -3.3974211
• Log P: -0.32461306
• Molar Refractivity: 54.0844 cm^3
• Polarizability: 21.43625 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.707

Product Information

• Purity: 95%