1-(4-chlorophenyl)-4-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine hydrochloride

• ChemBase ID: 132779
• Molecular Formular: C18H20Cl2N4
• Molecular Mass: 363.2842
• Monoisotopic Mass: 362.10650202
• SMILES: c1cc2c(c[nH]c2nc1)CN1CCN(CC1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)Cc1c[nH]c2c1cccn2.Cl
• InChI: InChI=1S/C18H19ClN4.ClH/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18;/h1-7,12H,8-11,13H2,(H,20,21);1H
• InChIKey: GFFJYISJZJIKAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine hydrochloride
• IUPAC Traditional name: 1-(4-chlorophenyl)-4-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine hydrochloride
• Synonyms: 3-[[4-(4-Chlorophenyl)piperazin-1-yl]methyl]-1H-pyrrolo[2,3-b]pyridine hydrochloride; L-745,870 hydrochloride

Database IDs

• MDL Number: MFCD01529971
• PubChem SID: 162227056; 24277918
• PubChem CID: 11957618

CALCULATED PROPERTIES

• Acid pKa: 15.168971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8419641
• LogD (pH = 7.4): 2.6168044
• Log P: 3.5054786
• Molar Refractivity: 94.8363 cm^3
• Polarizability: 36.56765 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: soluble5.5 mg/mL; ethanol: soluble1.4 mg/mL; H2O: soluble0.2 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... DRD4(1815)

DETAILS

Sigma Aldrich - L131

Biochem/physiol Actions
Selective D4 dopamine receptor antagonist.
Legal Information
Manufactured and sold under license from Merck & Co., Inc. for use solely for preclinical researchy purposes (i.e., not for the administration to or other use in humans).