2-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}acetic acid

• ChemBase编号: 155523
• 分子式: C20H24Cl2O4
• 平均质量: 399.30816
• 单一同位素质量: 398.10516461
• SMILES: CCCC[C@]1(Cc2cc(c(c(c2C1=O)Cl)Cl)OCC(=O)O)C1CCCC1
• Canonical SMILES: CCCC[C@]1(Cc2c(C1=O)c(Cl)c(c(c2)OCC(=O)O)Cl)C1CCCC1
• InChI: InChI=1S/C20H24Cl2O4/c1-2-3-8-20(13-6-4-5-7-13)10-12-9-14(26-11-15(23)24)17(21)18(22)16(12)19(20)25/h9,13H,2-8,10-11H2,1H3,(H,23,24)/t20-/m0/s1
• InChIKey: YAWWQIFONIPBKT-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}acetic acid
• IUPAC传统名: {[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-3H-inden-5-yl]oxy}acetic acid
• 别名: R(+)-Butylindazone; R-(+)-[(2-n-Butyl-6,7-dichloro-2-cyclopentyl-2,3-dihydro-1-oxo-1H-inden-5-yl)oxy]acetic acid; R-(+)-DIOA

登记号

• CAS号: 81166-47-4
• MDL号: MFCD00069261
• PubChem SID: 162249661; 24277830
• PubChem CID: 10386195

理论计算性质

• Acid pKa: 3.0295932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5191321
• LogD (pH = 7.4): 2.483691
• Log P: 5.9546633
• 摩尔折射率: 101.311 cm^3
• 极化性: 39.763493 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: 0.1 M HCl: insoluble; 0.1 M NaOH: soluble; DMSO: >20 mg/mL; ethanol: soluble; H2O: insoluble <0.11 mg/mL
• 外观: white solid
• 比旋光度: [α]27/D +18.1°, c = 0.7 in methanol(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H24Cl2O4

详细说明

Sigma Aldrich - D129

Biochem/physiol Actions
Potent [K+,Cl-]-cotransport inhibitor that shows no side effects on the bumetanimide-sensitive [Na+,K+,Cl-]-cotransport system.