2-[(3-chlorophenyl)amino]-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide hydrochloride

• ChemBase编号: 154852
• 分子式: C18H14Cl2F3N5O
• 平均质量: 444.2378696
• 单一同位素质量: 443.05275011
• SMILES: c1cc(cc(c1)Cl)Nc1ncc(c(n1)C(F)(F)F)C(=O)NCc1ccncc1.Cl
• Canonical SMILES: Clc1cccc(c1)Nc1ncc(c(n1)C(F)(F)F)C(=O)NCc1ccncc1.Cl
• InChI: InChI=1S/C18H13ClF3N5O.ClH/c19-12-2-1-3-13(8-12)26-17-25-10-14(15(27-17)18(20,21)22)16(28)24-9-11-4-6-23-7-5-11;/h1-8,10H,9H2,(H,24,28)(H,25,26,27);1H
• InChIKey: UBHSVFAUAKIVKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)amino]-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide hydrochloride
• IUPAC传统名: 2-[(3-chlorophenyl)amino]-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide hydrochloride
• 别名: 2-[(3-chlorophenyl)amino]-N-(4-pyridinylmethyl)-4-(trifluoromethyl)-5-Pyrimidinecarboxamide hydrochloride; GW833972A

登记号

• CAS号: 1092502-33-4
• MDL号: MFCD18452844
• PubChem SID: 162248990
• PubChem CID: 71312007

理论计算性质

• Acid pKa: 12.019576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5076222
• LogD (pH = 7.4): 3.6156769
• Log P: 3.617308
• 摩尔折射率: 97.9918 cm^3
• 极化性: 35.723846 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 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: off-white to light brown powder

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 25-36/37/38
• 安全公开号: 26-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335-H413
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H13ClF3N5O · HCl

详细说明

Sigma Aldrich - G8173

Biochem/physiol Actions
GW833972A is a CB2 cannabinoid receptor agonist with 1000-fold selectivity relative to CB1. It is, however, 15-fold less potent than HU210 for CB2 (Ki 7.8 vs. 0.52 nM). The antitumor compound oxaliplatin induces marked hypersensitivity to cold, heat, and chemical pain stimuli (to the point where oxaliplatin therapy has to be discontinued). The hyperalgesia effect is almost completely blocked by pretreatment with GW833972A.1
GW833972A is a CB2 receptor agonist with 1000-fold selectivity relative to CB1. GW833972A is 15 fold less potent than HU210 for CB2 (Ki 7.8 vs. 0.52 nM). The compound was used to determine the role of CB2 in airway sensory nerve function.