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

• ChemBase ID: 153266
• Molecular Formular: C26H30Cl4N4O2
• Molecular Mass: 572.354
• Monoisotopic Mass: 570.11228694
• SMILES: c1ccnc(c1)c1ccc(cc1)C(=O)NC/C=C/CN1CCN(CC1)c1cccc(c1Cl)Cl.O.Cl.Cl
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccn1)NC/C=C/CN1CCN(CC1)c1cccc(c1Cl)Cl.O.Cl.Cl
• InChI: InChI=1S/C26H26Cl2N4O.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;;;/h1-13H,14-19H2,(H,30,33);2*1H;1H2
• InChIKey: GGTFHRPUVRVPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-en-1-yl}-4-(pyridin-2-yl)benzamide hydrate dihydrochloride
• IUPAC Traditional name: N-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-en-1-yl}-4-(pyridin-2-yl)benzamide hydrate dihydrochloride
• Synonyms: N-[(2E)-4-[4-(2,3-Dichlorophenyl)-1-piperazinyl]-2-buten-1-yl]-4-(2-pyridyl)benzamide dihydrochloride hydrate; N-{4-[4-(2,3-Dichlorophenyl)-piperazin-1-yl]-trans-but-2-enyl}-4-(pyridin-2-yl)benzamide dihydrochloride hydrate; PG01037 dihydrochloride hydrate

Database IDs

• CAS Number: 675599-62-9(anhydrous)
• MDL Number: MFCD20527309
• PubChem SID: 162247405
• PubChem CID: 71311627

CALCULATED PROPERTIES

• Acid pKa: 14.699463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.384069
• LogD (pH = 7.4): 5.3139005
• Log P: 5.355155
• Molar Refractivity: 137.1363 cm^3
• Polarizability: 52.99787 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: ≥8 mg/mL at ~60 °C
• Apperance: white to tan powder

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H26Cl2N4O · 2HCl · xH2O

DETAILS

Sigma Aldrich - SML0018

Biochem/physiol Actions
PG01037 dihydrochloride is a selective dopamine D3 receptor antagonist. It is more selective for D3 receptors than other D3 antagonists that are currently available with a D2/D3 selectivity ratio of 867and a D4/D3 selectivity ratio of 13,000.
Selective dopamine D3 receptor antagonist