2-hydroxybenzamide

• ChemBase编号: 6398
• 分子式: C7H7NO2
• 平均质量: 137.13598
• 单一同位素质量: 137.04767847
• SMILES: Oc1c(cccc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccccc1O
• InChI: InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
• InChIKey: SKZKKFZAGNVIMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxybenzamide
• IUPAC传统名: salicylamide
• 别名: 2-羟基苯甲酰胺; 水杨酰胺; o-hydroxybenzamide; Salicylamide; 2-Hydroxybenzamide; 2-hydroxybenzamide; Salicylamide; Novecyl; Panithal; Raspberin; SR 4326; Salamid; Salamide; Saliamid; Saliamin; Salicim; Salicylic acid amide; Salipur; Salizell; Salrin; Salymid; Samid; Serramida; Urtosal; 2-Hydroxy-benzamide; 2-Carbamoylphenol; 2-Carboxamidophenol; Acket; Afko-Sal; Algamon; Algiamida; Allevin; Amid-Sal; Amidosal; Anamid; Benesal; Cetamide; Cidal; Cymidon; Dropsprin; Liquiprin; Morsarinas; NSC 3115; NSC 83150

登记号

• CAS号: 65-45-2
• EC号: 200-609-3
• MDL号: MFCD00007978
• Beilstein号: 742439
• 默克索引号: 148328
• PubChem SID: 160969705; 24888510; 24888189
• PubChem CID: 5147

理论计算性质

JChem

• Acid pKa: 8.211133
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.169483
• LogD (pH = 7.4): 1.1084142
• Log P: 1.1703207
• 摩尔折射率: 37.1173 cm^3
• 极化性: 13.783599 Å^3
• 极化表面积: 63.32 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: 0.74
• LOG S: -1.24
• 溶解度: 7.82e+00 g/l

分子性质

理化性质

• 溶解度: DMSO; Methanol; methanol: soluble0.1 g/mL, clear
• 外观: Off-White Solid
• 熔点: 137-139°C; 138-142°C; 139-141 °C; 140-144 °C(lit.)
• 沸点: 181°C/14mm

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: VN6475000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; R:22-36
• 安全公开号: 26-36; 26-36/37; S:26-36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 相关基因信息: human ... AR(367)

产品相关信息

• 纯度: ≥99.0% (T); 98%; 99%
• 级别: matrix substance for MALDI-MS; puriss.
• 痕量阳离子: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• 适用分析物: oligonucleotides
• abs.: absorption/337 nm ≥2000 (mol. absorption)
• 线性分子式: 2-(HO)C6H4CONH2

详细说明

MP Biomedicals - 02102835

Crystalline
Purity: 99%

DrugBank - DB08797

• Drug Groups: approved
• Description: Salicylamide is the common name for the substance o-hydroxybenzamide, or amide of salicyl. Salicylamide is a non-prescription drug with analgesic and antipyretic properties. Its medicinal uses are similar to those of aspirin. Salicylamide is used in combination with both aspirin and caffeine in the over-the-counter pain remedies
• Toxicity: Oral, rat LD50: 1890 mg/kg
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia

Sigma Aldrich - 860417

包装
1 kg in poly bottle
100 g in poly bottle

Toronto Research Chemicals - S088090

Analgesic.

参考文献

• Simonsen, K., et al.: J. Anal. Toxicol., 34, 367 (2010)
• Komsta, L., et al.: J. Pharm. Biomed. Anal., 53, 911 (2010)