piperazin-1-ium chloride

• ChemBase ID: 302579
• Molecular Formular: C4H11ClN2
• Molecular Mass: 122.59654
• Monoisotopic Mass: 122.06107604
• SMILES: C1CNCC[NH2+]1.[Cl-]
• Canonical SMILES: C1CNCC[NH2+]1.[Cl-]
• InChI: InChI=1S/C4H10N2.ClH/c1-2-6-4-3-5-1;/h5-6H,1-4H2;1H
• InChIKey: MSQACBWWAIBWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperazin-1-ium chloride
• IUPAC Traditional name: piperazin-1-ium chloride
• Synonyms: Piperazine hydrochloride hydrate; 哌嗪盐酸盐水合物

Database IDs

• CAS Number: 6094-40-2
• EC Number: 228-042-7
• MDL Number: MFCD00012754
• Beilstein Number: 3670129

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -4.077815
• LogD (pH = 7.4): -2.859133
• Log P: -0.72880685
• Molar Refractivity: 36.8637 cm^3
• Polarizability: 10.359202 Å^3
• Polar Surface Area: 28.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 150-160°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X
• Risk Statements: 36/38-42/43-62-52/53-63
• Safety Statements: 22-36/37-45-61-63
• TSCA Listed: 否
• GHS Pictograms: GHS08
• GHS Hazard statements: H334-H315-H319-H317-H361-H402-H412
• GHS Precautionary statements: P285-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%