N,2-dihydroxybenzamide

• ChemBase编号: 3462
• 分子式: C7H7NO3
• 平均质量: 153.13538
• 单一同位素质量: 153.04259309
• SMILES: ONC(=O)c1ccccc1O
• Canonical SMILES: ONC(=O)c1ccccc1O
• InChI: InChI=1S/C7H7NO3/c9-6-4-2-1-3-5(6)7(10)8-11/h1-4,9,11H,(H,8,10)
• InChIKey: HBROZNQEVUILML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dihydroxybenzamide
• IUPAC传统名: @salicylhydroxamic acid; salicylhydroxamic acid
• 别名: N,2-二羟基苯甲酰胺; 邻羟基苯甲酰异羟肟酸; 水杨羟肟酸; 水杨基羟肟酸; Salicylhydroxamic Acid; Salicylhydroxamic acid; 2-Hydroxybenzohydroxamic acid; Salicylhydroxyamide; N,2-Dihydroxybenzamide; Salicylhydroxamic acid; N,2-Dihydroxy-benzamide; 2-Hydroxybenzenehydroxamic Acid; 2-Hydroxyphenylhydroxamic Acid; NSC 193440; NSC 5088; Salicylohydroxamic Acid; N,2-Dihydroxybenzamide

登记号

• CAS号: 89-73-6
• EC号: 201-934-3
• MDL号: MFCD00002110
• Beilstein号: 1210520
• 默克索引号: 148331
• PubChem SID: 160966901; 24899684; 46507261
• PubChem CID: 66644
• CHEMBL: 849
• 维基百科标题: Salicylhydroxamic_acid

理论计算性质

JChem

• Acid pKa: 8.009476
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1658077
• LogD (pH = 7.4): 1.0722182
• Log P: 1.167139
• 摩尔折射率: 38.8819 cm^3
• 极化性: 14.450106 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.21
• LOG S: -1.28
• 溶解度: 8.03e+00 g/l

分子性质

理化性质

• 外观: Brownish crystalline powder
• 熔点: 175-178 °C; 177 °C (dec.)(lit.); ca 170°C dec.

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: IRRITANT
• RTECS编号: VO6870000
• 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: 20/21/22-36/37/38-40; 36/37/38-68
• 安全公开号: 22-26-36; 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H312-H315-H319-H332-H335-H351; H341-H315-H319-H335-H303
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 纯度: 95+%; 98%; 99%
• 线性分子式: HOC6H4CONHOH

详细说明

MP Biomedicals - 02156576

Off-white to pink crystals.

MP Biomedicals - 05218363

MP Biomedicals Rare Chemical collection

DrugBank - DB03819

Drug information: experimental

Sigma Aldrich - S607

包装
25 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - S088400

Complexing agent.

参考文献

• Neeley, E., et al.: Int. J. Mol. Sci., 10, 3811 (2009)
• Peebles, C., et al.: Biotechnol. Bioeng., 103, 1248 (2009)
• Singh, A., et al.: J. Biol. Chem., 284, 20311 (2009)