3-{1-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl}-2,2-dimethylpropanoic acid

• ChemBase编号: 153127
• 分子式: C21H21ClFNO2
• 平均质量: 373.8483432
• 单一同位素质量: 373.12448482
• SMILES: Cc1c2cc(ccc2n(c1CC(C)(C)C(=O)O)Cc1ccc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)F)C
• InChI: InChI=1S/C21H21ClFNO2/c1-13-17-10-16(23)8-9-18(17)24(12-14-4-6-15(22)7-5-14)19(13)11-21(2,3)20(25)26/h4-10H,11-12H2,1-3H3,(H,25,26)
• InChIKey: JLPYLHLUHJOPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-chlorophenyl)methyl]-5-fluoro-3-methyl-1H-indol-2-yl}-2,2-dimethylpropanoic acid
• IUPAC传统名: 3-{1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindol-2-yl}-2,2-dimethylpropanoic acid
• 别名: 3-[1-(4-Chlorobenzyl)-5-fluoro-3-methyl-indol-2-yl]-2,2-dimethyl propanoic acid; L-655,240

登记号

• CAS号: 103253-15-2
• MDL号: MFCD04040005
• PubChem SID: 24278524; 162247267
• PubChem CID: 122070

理论计算性质

• Acid pKa: 4.5174656
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2014227
• LogD (pH = 7.4): 3.4309313
• Log P: 6.225736
• 摩尔折射率: 101.7318 cm^3
• 极化性: 39.873837 Å^3
• 极化表面积: 42.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble30 mg/mL; H2O: insoluble
• 外观: off-white solid

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... TBXA2R(6915)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H21O2NClF

详细说明

Sigma Aldrich - L9539

Biochem/physiol Actions
Thromboxane A2 receptor antagonist, induces platelet aggregation and contraction of vascular and smooth muscle. Increases PI turnover with elevation of intracellular free Ca2+.