4-(3-methoxyphenyl)piperazine-1,4-diium dichloride

• ChemBase ID: 301902
• Molecular Formular: C11H17Cl2N2O
• Molecular Mass: 264.17148
• Monoisotopic Mass: 263.07179353
• SMILES: COc1cccc(c1)[N+]1CC[NH2+]CC1.[Cl-].[Cl-]
• Canonical SMILES: COc1cccc(c1)[N+]1CC[NH2+]CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C11H16N2O.2ClH/c1-14-11-4-2-3-10(9-11)13-7-5-12-6-8-13;;/h2-4,9,12H,5-8H2,1H3;2*1H
• InChIKey: UKUNKQNESKRETR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)piperazine-1,4-diium dichloride
• IUPAC Traditional name: 4-(3-methoxyphenyl)piperazine-1,4-diium dichloride
• Synonyms: 1-(3-Methoxyphenyl)piperazine dihydrochloride; 1-(3-甲氧基苯基) 哌嗪 二盐酸盐

Database IDs

• CAS Number: 6968-76-9
• EC Number: 230-189-7
• MDL Number: MFCD00035285
• Beilstein Number: 5647713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.6134189
• LogD (pH = 7.4): -0.09093052
• Log P: 1.3876901
• Molar Refractivity: 79.4161 cm^3
• Polarizability: 22.38083 Å^3
• Polar Surface Area: 30.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 214°C dec.

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%