6-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol

• ChemBase编号: 155030
• 分子式: C15H10FNO3
• 平均质量: 271.2432032
• 单一同位素质量: 271.06447141
• SMILES: C=Cc1cc2c(cc1O)nc(o2)c1ccc(c(c1)F)O
• Canonical SMILES: C=Cc1cc2oc(nc2cc1O)c1ccc(c(c1)F)O
• InChI: InChI=1S/C15H10FNO3/c1-2-8-6-14-11(7-13(8)19)17-15(20-14)9-3-4-12(18)10(16)5-9/h2-7,18-19H,1H2
• InChIKey: IFNYXNZQHBMANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol
• IUPAC传统名: 6-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol
• 别名: 2-(3-Fluoro-4-hydroxyphenyl)-7-vinyl-1,3-benzoxazol-5-ol; WAY-202041; Prinaberel; ERB-041

登记号

• CAS号: 524684-52-4
• PubChem SID: 162249168
• PubChem CID: 71312061

理论计算性质

• Acid pKa: 7.499622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.612607
• LogD (pH = 7.4): 3.3479235
• Log P: 3.616909
• 摩尔折射率: 81.6892 cm^3
• 极化性: 28.469717 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥25 mg/mL
• 外观: white to tan powder

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H319
• GHS警示性声明: P305 + P351 + P338
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C15H10FNO3

详细说明

Sigma Aldrich - PZ0183

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
ERB-041 is a potent, selective estrogen ERβ receptor agonist (IC50 ERβ: 5.4 nM; > 200-fold selective over ERα). ERβ plays a minor role in mediating estrogen action in the uterus, the hypothalamus/pituitary, the skeleton, and other classic estrogen target tissues. However, a clear role for ERβ has been established in the ovary, cardiovascular system, and brain as well as in animal models of inflammation including arthritis, endometriosis, inflammatory bowel disease, and sepsis. There is increasing interest in finding ERβ agonists for potential use in a variety of clinical applications without triggering classic estrogenic side effects.