1-(4-chlorophenyl)-4-{pyrazolo[1,5-a]pyridin-2-ylmethyl}piperazine

• ChemBase ID: 154991
• Molecular Formular: C18H19ClN4
• Molecular Mass: 326.82326
• Monoisotopic Mass: 326.12982431
• SMILES: c1ccn2c(c1)cc(n2)CN1CCN(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)Cc1cc2n(n1)cccc2
• InChI: InChI=1S/C18H19ClN4/c19-15-4-6-17(7-5-15)22-11-9-21(10-12-22)14-16-13-18-3-1-2-8-23(18)20-16/h1-8,13H,9-12,14H2
• InChIKey: DTRXURJDKOYCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4-{pyrazolo[1,5-a]pyridin-2-ylmethyl}piperazine
• IUPAC Traditional name: 1-(4-chlorophenyl)-4-{pyrazolo[1,5-a]pyridin-2-ylmethyl}piperazine
• Synonyms: 2-[4-(4-Chlorophenyl)piperazin-1-ylmethyl]pyrazolo[1,5-a]pyridine; FAUC 213

Database IDs

• CAS Number: 337972-47-1
• MDL Number: MFCD06798338
• PubChem SID: 162249129; 24894864
• PubChem CID: 10336538

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.831258
• LogD (pH = 7.4): 3.817219
• Log P: 3.8683362
• Molar Refractivity: 105.3518 cm^3
• Polarizability: 36.54097 Å^3
• Polar Surface Area: 23.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ~24 mg/mL (with warming up to 60 °C); H2O: insoluble
• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... DRD2(1813), DRD3(1814), DRD4(1815)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H19ClN4

DETAILS

Sigma Aldrich - F4429

Biochem/physiol Actions
Highly selective D4 dopamine receptor full antagonist