6-(4-methoxyphenyl)-5-methyl-3-(pyridin-4-yl)-4H,5H-[1,2]oxazolo[4,5-c]pyridin-4-one

• ChemBase编号: 154836
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 333.11134136
• SMILES: Cn1c(cc2c(c1=O)c(no2)c1ccncc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2onc(c2c(=O)n1C)c1ccncc1
• InChI: InChI=1S/C19H15N3O3/c1-22-15(12-3-5-14(24-2)6-4-12)11-16-17(19(22)23)18(21-25-16)13-7-9-20-10-8-13/h3-11H,1-2H3
• InChIKey: PDWYBOZNEVALOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methoxyphenyl)-5-methyl-3-(pyridin-4-yl)-4H,5H-[1,2]oxazolo[4,5-c]pyridin-4-one
• IUPAC传统名: 6-(4-methoxyphenyl)-5-methyl-3-(pyridin-4-yl)-[1,2]oxazolo[4,5-c]pyridin-4-one
• 别名: 6-(4-Methoxyphenyl)-5-methyl-3-(4-pyridinyl)-isoxazolo[ 4,5-c]pyridin-4(5H)-one; MMPIP

登记号

• CAS号: 479077-02-6
• MDL号: MFCD12195836
• PubChem SID: 162248974
• PubChem CID: 9945530

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.785749
• LogD (pH = 7.4): 1.7880594
• Log P: 1.7880888
• 摩尔折射率: 94.4056 cm^3
• 极化性: 36.01515 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL
• 外观: white to off-white powder

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H15N3O3

详细说明

Sigma Aldrich - M3074

Biochem/physiol Actions
MMPIP is a potent, selective, allosteric antagonist of metabotropic glutamate receptor 7 (mGluR7). It also displays intrinsic activity and acts as an inverse agonist.