sodium 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate dihydrate

• ChemBase编号: 105534
• 分子式: C15H18NNaO5
• 平均质量: 315.29689
• 单一同位素质量: 315.10826696
• SMILES: O.O.[Na+].Cn1c(CC(=O)[O-])ccc1C(=O)c1ccc(C)cc1
• Canonical SMILES: [O-]C(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C.O.O.[Na+]
• InChI: InChI=1S/C15H15NO3.Na.2H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;;/h3-8H,9H2,1-2H3,(H,17,18);;2*1H2/q;+1;;/p-1
• InChIKey: QQILXENAYPUNEA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate dihydrate
• IUPAC传统名: potassium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate dihydrate; sodium 2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate dihydrate
• 别名: 1-Methyl-5-[p-Toluoyl]Pyrrole-2 Acetic Acid; TOLMETIN SODIUM SALT DIHYDRATE; 1-Methyl-5-(p-toluoyl)pyrrole-2-acetic acid sodium salt dihydrate; Tolmetin sodium salt dihydrate

登记号

• CAS号: 64490-92-2
• EC号: 252-687-3
• MDL号: MFCD00150761
• PubChem SID: 162092891; 24900403
• PubChem CID: 23677829

理论计算性质

• Acid pKa: 3.9581683
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1776481
• LogD (pH = 7.4): -0.4552389
• Log P: 2.727331
• 摩尔折射率: 83.2299 cm^3
• 极化性: 27.296074 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: UX9280000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-38; R:22
• 安全公开号: 36; S:36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315

产品相关信息

• 线性分子式: C15H14NO3Na · 2H2O

详细说明

MP Biomedicals - 02191146

Sodium Salt
Dihydrate
Crystalline

Sigma Aldrich - T6779

Application
An NSAID. Circumvents MRP-mediated multidrug resistance. Significantly increases the cytotoxicity of the anthracyclines (doxorubicin, daunorubicin and epirubicin), as well as teniposide, VP-16 and vincristine.