4-(4-octylphenyl)benzoic acid

• ChemBase编号: 153144
• 分子式: C21H26O2
• 平均质量: 310.42994
• 单一同位素质量: 310.19328007
• SMILES: CCCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: CCCCCCCCc1ccc(cc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H26O2/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)19-13-15-20(16-14-19)21(22)23/h9-16H,2-8H2,1H3,(H,22,23)
• InChIKey: HXBKPYIEQLLNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-octylphenyl)benzoic acid
• IUPAC传统名: 4-(4-octylphenyl)benzoic acid
• 别名: 4′-Octyl-4-biphenylcarboxylic acid, 4′-n-octylbiphenyl-4-carboxylic acid; 8BCA; AC-55649

登记号

• CAS号: 59662-49-6
• MDL号: MFCD00157040
• PubChem SID: 162247284; 24724405
• PubChem CID: 1714884

理论计算性质

• Acid pKa: 4.0761123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.4668975
• LogD (pH = 7.4): 3.789655
• Log P: 6.903456
• 摩尔折射率: 95.6986 cm^3
• 极化性: 38.33508 Å^3
• 极化表面积: 37.3 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: >7 mg/mL
• 外观: solid

安全信息

• 德国WGK号: 3
• GHS危险声明: H413
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... RARB(5915)

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H26O2

详细说明

Sigma Aldrich - A9480

Biochem/physiol Actions
AC-55649 is a subtype selective RAR (RARβ2) agonist. AC-55649 is a potent, orally available isoform selective Retinoic Acid Receptor β2. AC-55649 has high selectivity, 99% for RARβ2 and 31% for RARβ1. When compared to the gold standard AM-580 (Cat. No A8843), both isoform receptors were 100%. AC-55649 has a potent EC50 of 6.9 μM compared to an EC50 of 7.7 μM for AM-580.