1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride

• ChemBase ID: 122843
• Molecular Formular: C13H19Cl3N2
• Molecular Mass: 309.66236
• Monoisotopic Mass: 308.06138166
• SMILES: N1(c2cc(Cl)ccc2)CCN(CC1)CCCCl.Cl
• Canonical SMILES: ClCCCN1CCN(CC1)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C13H18Cl2N2.ClH/c14-5-2-6-16-7-9-17(10-8-16)13-4-1-3-12(15)11-13;/h1,3-4,11H,2,5-10H2;1H
• InChIKey: JVLRNANYLVRULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride
• Synonyms: 1-[4-(3-Chlorophenyl)piperazin-1-yl]-3-chloropropane Hydrochloride; 3-[4-(3-Chlorophenyl)piperazin-1-yl]propyl Chloride Hydrochloride; Trazodone Impurity F; 1-(3-Chlorophenyl)-4-(3-chloropropyl)piperazine monohydrochloride; 1-(3-chlorophenyl)-4-(3-chloropropyl)piperazine hydrochloride; 1-(3-氯苯基)-4-(3-氯丙基)哌嗪 单盐酸盐

Database IDs

• CAS Number: 52605-52-4
• EC Number: 258-038-0
• MDL Number: MFCD00067039
• PubChem SID: 24890327; 24862198; 162217196
• PubChem CID: 13035120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0497648
• LogD (pH = 7.4): 2.76254
• Log P: 3.2569034
• Molar Refractivity: 75.5502 cm^3
• Polarizability: 28.839111 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 196-202°C (dec.); 198-203 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• 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: ≥97.0% (AT); 95+%; 97%
• Grade: purum
• Salt Data: HCl
• Empirical Formula (Hill Notation): C13H18Cl2N2 · HCl

DETAILS

Sigma Aldrich - 363464

Packaging
25 g in poly bottle

Toronto Research Chemicals - C377720

An arylpiperazine compound which is an important intermediate in the preparation of various pharmaceuticals, such as Trazodone (T718500), used to treat depression and post-traumatic stress. Trazodone impurity F.

REFERENCES

• Oshiro, Y. et al.: J. Med. Chem., 43, 177 (2000)
• Van Wijk, A.M. et al.: Anal. Bioanal. Chem., 400, 1375 (2000)