1-(oxolane-2-carbonyl)piperazine hydrobromide

• ChemBase ID: 151680
• Molecular Formular: C9H17BrN2O2
• Molecular Mass: 265.14748
• Monoisotopic Mass: 264.04733979
• SMILES: C1CC(OC1)C(=O)N1CCNCC1.Br
• Canonical SMILES: O=C(N1CCNCC1)C1CCCO1.Br
• InChI: InChI=1S/C9H16N2O2.BrH/c12-9(8-2-1-7-13-8)11-5-3-10-4-6-11;/h8,10H,1-7H2;1H
• InChIKey: IMMDGWNBMNOMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolane-2-carbonyl)piperazine hydrobromide
• IUPAC Traditional name: 1-(oxolane-2-carbonyl)piperazine hydrobromide
• Synonyms: 1-(2-Tetrahydrofuroyl)piperazine hydrobromide; 四氢糠酰哌嗪 氢溴酸盐

Database IDs

• CAS Number: 63590-62-5
• MDL Number: MFCD03701619
• PubChem SID: 24880603; 162245830
• PubChem CID: 16217252

CALCULATED PROPERTIES

• Acid pKa: 19.929665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9500055
• LogD (pH = 7.4): -1.2359744
• Log P: -0.67523235
• Molar Refractivity: 48.7544 cm^3
• Polarizability: 19.298449 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C9H16N2O2 · xHBr

DETAILS

Sigma Aldrich - 570990

Packaging
1, 5 g in glass bottle