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

• ChemBase编号: 154734
• 分子式: C22H24Cl2N2O5S
• 平均质量: 499.40736
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-chlorophenyl)-3-[4-(1,3-thiazole-2-carbonyl)phenoxy]propyl](methyl)amino}acetic acid hydrate hydrochloride
• IUPAC传统名: {[3-(4-chlorophenyl)-3-[4-(1,3-thiazole-2-carbonyl)phenoxy]propyl](methyl)amino}acetic acid hydrate hydrochloride
• 别名: ({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

登记号

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

理论计算性质

• Acid pKa: 1.1916847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5264492
• LogD (pH = 7.4): 1.5177597
• Log P: 1.5264868
• 摩尔折射率: 115.839 cm^3
• 极化性: 45.025223 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥20 mg/mL
• 外观: very light brown powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

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

详细说明

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.