2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N'-[(5-bromo-2-hydroxyphenyl)methylidene]propanehydrazide

• ChemBase编号: 154371
• 分子式: C17H15BrN4O2S
• 平均质量: 419.2956
• 单一同位素质量: 418.00990874
• SMILES: CC(C(=O)N/N=C/c1cc(ccc1O)Br)Sc1[nH]c2ccccc2n1
• Canonical SMILES: Brc1ccc(c(c1)/C=N/NC(=O)C(Sc1nc2c([nH]1)cccc2)C)O
• InChI: InChI=1S/C17H15BrN4O2S/c1-10(25-17-20-13-4-2-3-5-14(13)21-17)16(24)22-19-9-11-8-12(18)6-7-15(11)23/h2-10,23H,1H3,(H,20,21)(H,22,24)
• InChIKey: WILMXUAKQKGGCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N'-[(5-bromo-2-hydroxyphenyl)methylidene]propanehydrazide
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)-N'-[(5-bromo-2-hydroxyphenyl)methylidene]propanehydrazide
• 别名: (E)-2-(1H-Benzo[d]imidazol-2-ylthio)-N′-(5-bromo-2-hydroxybenzylidene)propanehydrazide; KH7

登记号

• CAS号: 330676-02-3
• MDL号: MFCD01230899
• PubChem SID: 162248510
• PubChem CID: 11281545

理论计算性质

• Acid pKa: 8.324818
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.085435
• LogD (pH = 7.4): 4.056191
• Log P: 4.104878
• 摩尔折射率: 102.4518 cm^3
• 极化性: 39.935738 Å^3
• 极化表面积: 90.37 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: >20 mg/mL
• 外观: powder

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
• 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: 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
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H15BrN4O2S

详细说明

Sigma Aldrich - K3394

Biochem/physiol Actions
KH7 is a selective inhibitor of soluble adenylyl cyclase. Soluble adenylyl cyclase (sAC) is an ubiquitously expressed, essential component of cAMP-signaling.
Suitability
KH7 is not active against sAC in the presence of detergents. When used in cellular experiments, KH7 exhibits non-specific membrane disruption effects at concentrations above 50 μM.