N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1H-1,3-benzodiazole-5-carbohydrazide hydrobromide

• ChemBase编号: 154443
• 分子式: C17H13BrN6O3S
• 平均质量: 461.29252
• 单一同位素质量: 459.99532131
• SMILES: c1cc(ccc1c1csc(n1)NNC(=O)c1ccc2c(c1)nc[nH]2)[N+](=O)[O-].Br
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NNc1scc(n1)c1ccc(cc1)[N+](=O)[O-].Br
• InChI: InChI=1S/C17H12N6O3S.BrH/c24-16(11-3-6-13-14(7-11)19-9-18-13)21-22-17-20-15(8-27-17)10-1-4-12(5-2-10)23(25)26;/h1-9H,(H,18,19)(H,20,22)(H,21,24);1H
• InChIKey: HVNYYJJWBWMGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1H-1,3-benzodiazole-5-carbohydrazide hydrobromide
• IUPAC传统名: N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-1H-1,3-benzodiazole-5-carbohydrazide hydrobromide
• 别名: 2-[4-(4-Nitrophenyl)-2-thiazolyl]hydrazide-1H-benzimidazole-6-carboxylic acid monohydrobromide; BSc3094 monohydrobromide

登记号

• MDL号: MFCD12912398
• PubChem SID: 162248582
• PubChem CID: 71311862

理论计算性质

• Acid pKa: 11.329358
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4460642
• LogD (pH = 7.4): 3.5272331
• Log P: 3.52845
• 摩尔折射率: 100.4981 cm^3
• 极化性: 38.799843 Å^3
• 极化表面积: 128.52 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: soluble22 mg/mL
• 外观: solid

安全信息

• 保存条件: protect from light
• 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
• 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): C17H12N6O3S·HBr

详细说明

Sigma Aldrich - B7937

Biochem/physiol Actions
BSc3094 is a potent inhibitor of tau aggregation and dissolves preformed tau paired helical filaments. BSc3094 interacts closely with the tau protein at the edge involving protons I-IV, while the second attachment site seems to be at the nitro group. In N2A cells (model system for tau aggregation), BSc3094 exhibited low toxicity.