4-(4-methylphenyl)piperazine-1,4-diium dichloride

• ChemBase ID: 301983
• Molecular Formular: C11H17Cl2N2
• Molecular Mass: 248.17208
• Monoisotopic Mass: 247.07687891
• SMILES: Cc1ccc(cc1)[N+]1CC[NH2+]CC1.[Cl-].[Cl-]
• Canonical SMILES: Cc1ccc(cc1)[N+]1CC[NH2+]CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C11H16N2.2ClH/c1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;;/h2-5,12H,6-9H2,1H3;2*1H
• InChIKey: PMGFOTNCJZITIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)piperazine-1,4-diium dichloride
• IUPAC Traditional name: 4-(4-methylphenyl)piperazine-1,4-diium dichloride
• Synonyms: N-(4-Methylphenyl)piperazine dihydrochloride; 1-(p-Tolyl)piperazine dihydrochloride; 1-(对-甲苯基)哌嗪 二盐酸盐

Database IDs

• CAS Number: 13078-14-3
• EC Number: 235-975-3
• MDL Number: MFCD00035286
• Beilstein Number: 5639546

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.9535505
• LogD (pH = 7.4): 0.5546281
• Log P: 2.0587828
• Molar Refractivity: 77.9941 cm^3
• Polarizability: 21.648336 Å^3
• Polar Surface Area: 21.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-216°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%