1-(2,3-dimethylphenyl)piperazine

• ChemBase ID: 121375
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: c1(N2CCNCC2)c(c(ccc1)C)C
• Canonical SMILES: Cc1c(C)cccc1N1CCNCC1
• InChI: InChI=1S/C12H18N2/c1-10-4-3-5-12(11(10)2)14-8-6-13-7-9-14/h3-5,13H,6-9H2,1-2H3
• InChIKey: LIKXJDINUMWKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)piperazine
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)piperazine
• Synonyms: 1-(2,3-Dimethylphenyl)piperazine; 1-(2,3-dimethylphenyl)piperazine; 1-(2,3-二甲基苯基)哌嗪

Database IDs

• CAS Number: 1013-22-5
• EC Number: 213-794-0
• MDL Number: MFCD00040730
• PubChem SID: 162215728
• PubChem CID: 70541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.44023755
• LogD (pH = 7.4): 1.0677979
• Log P: 2.572204
• Molar Refractivity: 61.3244 cm^3
• Polarizability: 23.19082 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

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: 99%