2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethan-1-one hydrochloride

• ChemBase编号: 154425
• 分子式: C11H12ClNO3S2
• 平均质量: 305.80088
• 单一同位素质量: 304.99471293
• SMILES: c1cc(c(cc1C(=O)CSC1=NCCS1)O)O.Cl
• Canonical SMILES: O=C(c1ccc(c(c1)O)O)CSC1=NCCS1.Cl
• InChI: InChI=1S/C11H11NO3S2.ClH/c13-8-2-1-7(5-9(8)14)10(15)6-17-11-12-3-4-16-11;/h1-2,5,13-14H,3-4,6H2;1H
• InChIKey: ZZAVDVMJZKDBIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethan-1-one hydrochloride
• IUPAC传统名: 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone hydrochloride
• 别名: 2-(4,5-Dihydro-1,3-thiazol-2-ylthio)-1-(3,4-dihydroxyphenyl)ethanone hydrochloride; Reactivation of Transcriptional Reporter Activity; RETRA

登记号

• MDL号: MFCD11114394
• PubChem SID: 162248564
• PubChem CID: 46861546

理论计算性质

• Acid pKa: 7.8630924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1651373
• LogD (pH = 7.4): 2.042552
• Log P: 2.1699836
• 摩尔折射率: 70.8269 cm^3
• 极化性: 27.008678 Å^3
• 极化表面积: 69.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: >20 mg/mL
• 外观: white solid

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 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): 1
• 危险公开号: 25
• 安全公开号: 45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H12ClNO3S2

详细说明

Sigma Aldrich - R1906

Biochem/physiol Actions
RETRA is a mutant p53-dependent activator of p73, an activator of p53-regulated genes, and a suppressor of mutant p53-bearing tumor cells. Greater than 50% of tumors express mutant p53 which is defective for the tumor-suppressor function and contributes to malignancy by blocking a p53 family member p73. Activation of p73 in human cancer produces a cytotoxic effect. RETRA increases expression level of p73 and releases p73 from the inhibitory complex with mutant 53. It thereby produces tumor-supressor effect, in vitro and in vivo, similar to functional reactivation of p53.