1-(2,4-dichlorobenzoyl)-1H-1,2,3-benzotriazole

• ChemBase编号: 153870
• 分子式: C13H7Cl2N3O
• 平均质量: 292.12018
• 单一同位素质量: 290.99661722
• SMILES: c1ccc2c(c1)nnn2C(=O)c1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C13H7Cl2N3O/c14-8-5-6-9(10(15)7-8)13(19)18-12-4-2-1-3-11(12)16-17-18/h1-7H
• InChIKey: UVNLAUGZMOPBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dichlorobenzoyl)-1H-1,2,3-benzotriazole
• IUPAC传统名: 1-(2,4-dichlorobenzoyl)-1,2,3-benzotriazole
• 别名: 1-(2,4-Dichlorobenzoyl)-1H-benzotriazole; Inhibitor-1 of Trichostatin A; N-(1H-Benzotriazol-1-yl)-2,4-dichlorobenzamide; ITSA-1

登记号

• CAS号: 200626-61-5
• MDL号: MFCD00195103
• PubChem SID: 162248009; 24724515
• PubChem CID: 771910

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): 3.6833549
• LogD (pH = 7.4): 3.683355
• Log P: 3.683355
• 摩尔折射率: 73.6085 cm^3
• 极化性: 29.021029 Å^3
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3

分子性质

理化性质

• 溶解度: DMSO: ~28 mg/mL
• 外观: solid

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
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C13H7Cl2N3O

详细说明

Sigma Aldrich - I4159

Biochem/physiol Actions
ITSA-1 is a suppressor of Trichostatin A (TSA) and a molecular tool for dissecting gene regulation by distinct aceytlation events (histone and tubulin). ITSA-1 is membrane permeable and specifically suppresses TSA inhibition of HDAC (histone deacetylase), but not other HDAC inhibitors. ITSA-1 rreverses TSA induced histone acetylation, overall deacetylation. ITSA-1 also reverses TSA induced cell cycle arrest and apoptosis. Effective range 50 μM.