1-(2,3-dichlorophenyl)piperazine hydrochloride

• ChemBase ID: 63632
• Molecular Formular: C10H13Cl3N2
• Molecular Mass: 267.58262
• Monoisotopic Mass: 266.01443147
• SMILES: c1(N2CCNCC2)c(Cl)c(Cl)ccc1.Cl
• Canonical SMILES: Clc1c(Cl)cccc1N1CCNCC1.Cl
• InChI: InChI=1S/C10H12Cl2N2.ClH/c11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14;/h1-3,13H,4-7H2;1H
• InChIKey: CYQFNNSFAGXCEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dichlorophenyl)piperazine hydrochloride
• IUPAC Traditional name: 2,3-dichlorophenylpiperazine hydrochloride
• Synonyms: 1-(2,3-Dichlorophenyl)piperazine Hydrochloride; 4-(2,3-Dichlorophenyl)piperazine Hydrochloride; DCPP-Hydrochloride; N-(2,3-Dichlorophenyl)piperazine Hydrochloride; 1-(2,3-Dichlorophenyl)piperazine hydrochloride; 1-(2,3-Dichlorophenyl)piperazine hydrochloride; 1-(2,3-二氯苯基)哌嗪盐酸盐

Database IDs

• CAS Number: 119532-26-2; 41202-77-1
• MDL Number: MFCD00190238
• PubChem SID: 162029371; 24885471
• PubChem CID: 11630372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22615209
• LogD (pH = 7.4): 1.3213116
• Log P: 2.7534506
• Molar Refractivity: 60.8516 cm^3
• Polarizability: 23.411415 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 239-241°C; 243-247 °C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• 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%; 97%; 98%
• Linear Formula: C10H12Cl2N2 · HCl

DETAILS

Sigma Aldrich - 679135

Packaging
5 g in glass bottle

Toronto Research Chemicals - D435750

Aripiprazole (A771000) intermediate.

REFERENCES

• Murray, C., et al.: Lancet, 349, 1436 (1997)
• Pullar, I., et al.: Eur. J. Pharmacol., 407, 39 (1997)