1-(oxan-4-yl)piperazine dihydrochloride

• ChemBase ID: 37140
• Molecular Formular: C9H20Cl2N2O
• Molecular Mass: 243.1739
• Monoisotopic Mass: 242.09526863
• SMILES: N1(C2CCOCC2)CCNCC1.Cl.Cl
• Canonical SMILES: N1CCN(CC1)C1CCOCC1.Cl.Cl
• InChI: InChI=1S/C9H18N2O.2ClH/c1-7-12-8-2-9(1)11-5-3-10-4-6-11;;/h9-10H,1-8H2;2*1H
• InChIKey: IHCJJNVEJSEXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858471
• PubChem SID: 161000447
• PubChem CID: 44120481

CALCULATED PROPERTIES

• 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
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl