4-ethyl-5-methoxy-2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]phenol

• ChemBase编号: 153151
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: CCc1cc(c(cc1OC)O)c1c(cno1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cnoc1c1cc(CC)c(cc1O)OC
• InChI: InChI=1S/C19H19NO4/c1-4-12-9-15(17(21)10-18(12)23-3)19-16(11-20-24-19)13-5-7-14(22-2)8-6-13/h5-11,21H,4H2,1-3H3
• InChIKey: BNBHIGLOMVMJDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methoxy-2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]phenol
• IUPAC传统名: 4-ethyl-5-methoxy-2-[4-(4-methoxyphenyl)-1,2-oxazol-5-yl]phenol
• 别名: 5-(5-Ethyl-2-hydroxy-4-methoxyphenyl)-4-(4-methoxyphenyl)isoxazole; KRIBB3

登记号

• CAS号: 129414-88-6
• MDL号: MFCD00710140
• PubChem SID: 162247291; 24896001
• PubChem CID: 5420816

理论计算性质

• Acid pKa: 8.558931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8909483
• LogD (pH = 7.4): 3.8624172
• Log P: 3.8913252
• 摩尔折射率: 92.1994 cm^3
• 极化性: 37.4848 Å^3
• 极化表面积: 64.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble15 mg/mL
• 外观: white to off-white solid

安全信息

• 保存条件: protect from light; under inert gas
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 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: 22
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H413
• GHS警示性声明: P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H19NO4

详细说明

Sigma Aldrich - K4514

Biochem/physiol Actions
KRIBB3 is an inhibitior of PKC-dependent phosphorylation of Hsp27 through its direct binding to Hsp27. It has antimigratory and anti-invasive activities in MDA-MB-231 cells. KRIBB3 blocked phorbol 12-myristate 13-acetate-induced phosphorylation of Hsp27 and tumor cell migration. The IC50 is 50 nM, suggesting that KRIBB3 has a high specific affinity for the target protein, Hsp27.