2-cyano-3-{3-ethoxy-4-hydroxy-5-[(phenylsulfanyl)methyl]phenyl}prop-2-enamide

• ChemBase编号: 154406
• 分子式: C19H18N2O3S
• 平均质量: 354.42282
• 单一同位素质量: 354.10381345
• SMILES: CCOc1cc(cc(c1O)CSc1ccccc1)/C=C(/C#N)\C(=O)N
• Canonical SMILES: CCOc1cc(/C=C(\C(=O)N)/C#N)cc(c1O)CSc1ccccc1
• InChI: InChI=1S/C19H18N2O3S/c1-2-24-17-10-13(8-14(11-20)19(21)23)9-15(18(17)22)12-25-16-6-4-3-5-7-16/h3-10,22H,2,12H2,1H3,(H2,21,23)
• InChIKey: YKLMGKWXBLSKPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyano-3-{3-ethoxy-4-hydroxy-5-[(phenylsulfanyl)methyl]phenyl}prop-2-enamide
• IUPAC传统名: 2-cyano-3-{3-ethoxy-4-hydroxy-5-[(phenylsulfanyl)methyl]phenyl}prop-2-enamide
• 别名: ST638; α-Cyano-(3-ethoxy-4-hydroxy-5-phenylthiomethyl)cinnamide

登记号

• CAS号: 107761-24-0
• MDL号: MFCD00236446
• PubChem SID: 162248545
• PubChem CID: 5353962

理论计算性质

• Acid pKa: 8.585801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2851923
• LogD (pH = 7.4): 3.2629564
• Log P: 3.285486
• 摩尔折射率: 100.5491 cm^3
• 极化性: 38.01422 Å^3
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble19 mg/mL
• 外观: yellow solid
• 熔点: 134-135.5 °C

安全信息

• RTECS编号: UC6316200
• 德国WGK号: 3
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H18N2O3S

详细说明

Sigma Aldrich - S1195

Biochem/physiol Actions
Protein tyrosine kinase inhibitor (IC50 = 370 nM). Also inhibits HGF-induced MAP kinase activation in hepatocytes and inhibits phospholipase D activity in human neutrophils.
包装
Light sensitive and packaged under nitrogen.