1-(oxan-4-yl)piperazine

• ChemBase ID: 286056
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: N1(C2CCOCC2)CCNCC1
• Canonical SMILES: N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C9H18N2O/c1-7-12-8-2-9(1)11-5-3-10-4-6-11/h9-10H,1-8H2
• InChIKey: GWNSHRCBWQEQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)piperazine
• IUPAC Traditional name: 1-(oxan-4-yl)piperazine
• Synonyms: 1-(oxan-4-yl)piperazine; 1-(tetrahydro-2H-pyran-4-yl)piperazine

Database IDs

• CAS Number: 398137-19-4
• MDL Number: MFCD11043433
• PubChem SID: 180671587
• PubChem CID: 21942315

CALCULATED PROPERTIES

• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.965951
• LogD (pH = 7.4): -2.7107954
• Log P: -0.3845728
• Molar Refractivity: 49.219 cm^3
• Polarizability: 19.593437 Å^3

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): -0.866

Product Information

• Purity: 95%