N-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl}-4-(pyridin-2-yl)benzamide hydrate dihydrochloride

• ChemBase ID: 155052
• Molecular Formular: C26H32Cl4N4O2
• Molecular Mass: 574.36988
• Monoisotopic Mass: 572.127937
• SMILES: c1ccnc(c1)c1ccc(cc1)C(=O)NCCCCN1CCN(CC1)c1cccc(c1Cl)Cl.O.Cl.Cl
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccn1)NCCCCN1CCN(CC1)c1cccc(c1Cl)Cl.O.Cl.Cl
• InChI: InChI=1S/C26H28Cl2N4O.2ClH.H2O/c27-22-6-5-8-24(25(22)28)32-18-16-31(17-19-32)15-4-3-14-30-26(33)21-11-9-20(10-12-21)23-7-1-2-13-29-23;;;/h1-2,5-13H,3-4,14-19H2,(H,30,33);2*1H;1H2
• InChIKey: MEROVXNAYIISBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl}-4-(pyridin-2-yl)benzamide hydrate dihydrochloride
• IUPAC Traditional name: N-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl}-4-(pyridin-2-yl)benzamide hydrate dihydrochloride
• Synonyms: N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)-4-(pyridin-2-yl)benzamide dihydrochloride hydrate; CJB 090 dihydrochloride hydrate

Database IDs

• CAS Number: 595584-40-0(anhydrous)
• MDL Number: MFCD20488056
• PubChem SID: 162249190
• PubChem CID: 71312065

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.556743
• LogD (pH = 7.4): 5.1394215
• Log P: 5.4052615
• Molar Refractivity: 136.3277 cm^3
• Polarizability: 53.237812 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 14.690214

PROPERTIES

Physical Property

• Solubility: H2O: ≥18 mg/mL
• Apperance: white to tan powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H28Cl2N4O · 2HCl · xH2O

DETAILS

Sigma Aldrich - SML0080

Other Notes
Dessicate
Biochem/physiol Actions
CJB 090 is a Dopamine D3 receptor partial agonist. CJB 090 was found to attenuate the discriminative stimulus (DS) effects of cocaine while showing no cocaine-like effects when tested alone, and has also been shown to reduce methamphetamine self-administration.