4-benzyl-1-methylpiperazin-1-ium chloride

• ChemBase ID: 302561
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: C[NH+]1CCN(CC1)Cc1ccccc1.[Cl-]
• Canonical SMILES: C[NH+]1CCN(CC1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C12H18N2.ClH/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;/h2-6H,7-11H2,1H3;1H
• InChIKey: NSKWYRZISOURNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-1-methylpiperazin-1-ium chloride
• IUPAC Traditional name: 4-benzyl-1-methylpiperazin-1-ium chloride
• Synonyms: 1-Benzyl-4-methylpiperazine hydrochloride monohydrate; 1-苄基-4-甲基哌嗪盐酸盐,

Database IDs

• CAS Number: 374898-00-7
• MDL Number: MFCD03093089

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.185479
• LogD (pH = 7.4): 0.549133
• Log P: 1.7617621
• Molar Refractivity: 71.6677 cm^3
• Polarizability: 23.676926 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-114°C

Safety Information

• 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%