1-(2,3-dimethylphenyl)piperazine hydrochloride

• ChemBase ID: 123280
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: c1(N2CCNCC2)c(c(ccc1)C)C.Cl
• Canonical SMILES: Cc1c(C)cccc1N1CCNCC1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-10-4-3-5-12(11(10)2)14-8-6-13-7-9-14;/h3-5,13H,6-9H2,1-2H3;1H
• InChIKey: SHOLVQVIKRVCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)piperazine hydrochloride
• Synonyms: 1-(2,3-dimethylphenyl)piperazine hydrochloride; 1-(2,3-Xylyl)piperazine monohydrochloride; 1-(2,3-二甲基苯基)哌嗪 单盐酸盐

Database IDs

• CAS Number: 80836-96-0
• MDL Number: MFCD00012760
• PubChem SID: 162217633; 24856632
• PubChem CID: 13034647

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

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C12H18N2 · HCl

DETAILS

Sigma Aldrich - 275182

Packaging
25 g in glass bottle