1-(2-methylphenyl)piperazine dihydrochloride

• ChemBase ID: 295840
• Molecular Formular: C11H18Cl2N2
• Molecular Mass: 249.18002
• Monoisotopic Mass: 248.08470395
• SMILES: Cc1ccccc1N1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1ccccc1N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H16N2.2ClH/c1-10-4-2-3-5-11(10)13-8-6-12-7-9-13;;/h2-5,12H,6-9H2,1H3;2*1H
• InChIKey: NCENNBIPRYOJSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(2-methylphenyl)piperazine dihydrochloride
• Synonyms: N-(2-Methylphenyl)piperazine dihydrochloride; 1-(o-Tolyl)piperazine dihydrochloride; 1-(邻-甲苯基)哌嗪二盐酸盐

Database IDs

• CAS Number: 70849-60-4
• MDL Number: MFCD00039030
• Beilstein Number: 4019516
• PubChem SID: 180681371
• PubChem CID: 91964

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9524587
• LogD (pH = 7.4): 0.55715334
• Log P: 2.0587828
• Molar Refractivity: 56.2832 cm^3
• Polarizability: 21.4248 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-240°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: 98%