2-hydroxy-N'-[(1E)-(2-hydroxyphenyl)methylidene]benzohydrazide

• ChemBase编号: 154644
• 分子式: C14H12N2O3
• 平均质量: 256.25668
• 单一同位素质量: 256.08479225
• SMILES: c1ccc(c(c1)/C=N/NC(=O)c1ccccc1O)O
• Canonical SMILES: Oc1ccccc1/C=N/NC(=O)c1ccccc1O
• InChI: InChI=1S/C14H12N2O3/c17-12-7-3-1-5-10(12)9-15-16-14(19)11-6-2-4-8-13(11)18/h1-9,17-18H,(H,16,19)
• InChIKey: OMCYEZUIYGPHDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N'-[(1E)-(2-hydroxyphenyl)methylidene]benzohydrazide; 2-hydroxy-N'-[(2-hydroxyphenyl)methylidene]benzohydrazide
• IUPAC传统名: 2-hydroxy-N'-[(1E)-(2-hydroxyphenyl)methylidene]benzohydrazide; 2-hydroxy-N'-[(2-hydroxyphenyl)methylidene]benzohydrazide
• 别名: 亚水杨基水杨基肼; 2-Hydroxybenzylidene 2-hydroxybenzhydrazide; NSC 87864; SCS; Salicylidene salicylhydrazide

登记号

• CAS号: 3232-36-8
• EC号: 221-773-2
• MDL号: MFCD00043494
• Beilstein号: 2944701
• PubChem SID: 162248782; 24899778
• PubChem CID: 5483116

理论计算性质

• Acid pKa: 7.95573
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.004486
• LogD (pH = 7.4): 2.8969395
• Log P: 3.006004
• 摩尔折射率: 72.1973 cm^3
• 极化性: 26.531672 Å^3
• 极化表面积: 81.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ~20 mg/mL; H2O: insoluble
• 外观: off-white solid
• 熔点: 280-284°C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; 36/37/38
• 安全公开号: 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H319; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 生物活性机理: Selective partial inhibitor of beta-1-containing GABA-A receptors

产品相关信息

• 纯度: ≥98% (HPLC); 97%
• 应用领域: Tuberculostatic
• Empirical Formula (Hill Notation): C14H12N2O3

详细说明

Sigma Aldrich - S8194

Biochem/physiol Actions
Potent and selective inhibitor of α2β1γ1δ GABAA receptor subtype.

参考文献

• Thompson et al (2004) Salicylidene salicylhydrazide, a selective inhibitor of b1-containing GABAA receptors. Br.J.Pharmacol. 142 97.