2-{[3-(4-chlorophenyl)-3-[4-(1,3-thiazole-2-carbonyl)phenoxy]propyl](methyl)amino}acetic acid hydrate hydrochloride

• ChemBase ID: 154734
• Molecular Formular: C22H24Cl2N2O5S
• Molecular Mass: 499.40736
• Monoisotopic Mass: 498.07829824
• SMILES: CN(CCC(c1ccc(cc1)Cl)Oc1ccc(cc1)C(=O)c1nccs1)CC(=O)O.O.Cl
• Canonical SMILES: CN(CC(=O)O)CCC(c1ccc(cc1)Cl)Oc1ccc(cc1)C(=O)c1nccs1.O.Cl
• InChI: InChI=1S/C22H21ClN2O4S.ClH.H2O/c1-25(14-20(26)27)12-10-19(15-2-6-17(23)7-3-15)29-18-8-4-16(5-9-18)21(28)22-24-11-13-30-22;;/h2-9,11,13,19H,10,12,14H2,1H3,(H,26,27);1H;1H2
• InChIKey: CVQXAUBKPDYXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-chlorophenyl)-3-[4-(1,3-thiazole-2-carbonyl)phenoxy]propyl](methyl)amino}acetic acid hydrate hydrochloride
• IUPAC Traditional name: {[3-(4-chlorophenyl)-3-[4-(1,3-thiazole-2-carbonyl)phenoxy]propyl](methyl)amino}acetic acid hydrate hydrochloride
• Synonyms: ({3-(4-Chlorophenyl)-3-[4-(thiazole-carbonyl)-phenoxy]-propyl}-methyl-amino)-acetic acid hydrochloride hydrate; N-[3-(4-Chlorophenyl)-3-[4-(2-thiazolylcarbonyl)phenoxy]propyl]-N-methyl-glycine hydrochloride hydrate; CP-802079 hydrochloride hydrate

Database IDs

• CAS Number: 736175-49-8(freebase)
• MDL Number: MFCD18452850
• PubChem SID: 162248872
• PubChem CID: 71311954

CALCULATED PROPERTIES

• Acid pKa: 1.1916847
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5264492
• LogD (pH = 7.4): 1.5177597
• Log P: 1.5264868
• Molar Refractivity: 115.839 cm^3
• Polarizability: 45.025223 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: very light brown powder

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H21ClN2O4S · xHCl · yH2O

DETAILS

Sigma Aldrich - PZ0148

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
CP-802079 is a potent and selective glycine transporter type 1 (GlyT1) antagonist. Antagonists of GlyT1 increase levels of glycine in the synaptic cleft and, like direct glycine site agonists, they can augment NMDAR currents and NMDAR-mediated functions. CP-802,079 significantly increases the amplitude of the NMDAR currents and LTP.