4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid

• ChemBase编号: 153920
• 分子式: C22H28Cl2O4
• 平均质量: 427.36132
• 单一同位素质量: 426.13646474
• SMILES: CCCCC1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCCCC(=O)O)C1CCCC1
• Canonical SMILES: CCCCC1(Cc2c(C1=O)c(Cl)c(c(c2)OCCCC(=O)O)Cl)C1CCCC1
• InChI: InChI=1S/C22H28Cl2O4/c1-2-3-10-22(15-7-4-5-8-15)13-14-12-16(28-11-6-9-17(25)26)19(23)20(24)18(14)21(22)27/h12,15H,2-11,13H2,1H3,(H,25,26)
• InChIKey: KHKGTPJPBOQECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
• IUPAC传统名: 4-[(2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl)oxy]butanoic acid
• 别名: 4-(2-butyl-6,7-dichloro-2-cyclopentylindan-1-on-5-yl)oxybutyric acid; DCPIB

登记号

• CAS号: 82749-70-0
• MDL号: MFCD07783995
• PubChem SID: 162248059; 24724462
• PubChem CID: 10071166

理论计算性质

• Acid pKa: 3.4620235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4521837
• LogD (pH = 7.4): 3.0939538
• Log P: 6.480337
• 摩尔折射率: 110.7654 cm^3
• 极化性: 43.427166 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: >40 mg/mL
• 外观: white solid

安全信息

• 保存条件: under inert gas
• 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: 25-41
• 安全公开号: 26-36/39-45
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H318-H413
• GHS警示性声明: P280-P301 + P310-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• 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): C22H28Cl2O4

详细说明

Sigma Aldrich - D4068

Biochem/physiol Actions
DCPIB is a potent inhibitor of the volume-sensitive anion channel (VSAC). IC50 = 4.1μM ) versus ICl,swell in calf pulmonary artery endothelial (CPAE) cells. DCPIB does not inhibit CPAE cell ICl,Ca; hCFTR; nor guinea pig ICl,PKA, IKr, IKs,IKl, INa and ICa. DCPIB inhibition is reversible and voltage independent. ICl,swell is believed to be important in cardiovascular function. Studies have been limited by the lack of specific ligands.