ethyl pyridine-3-carboxylate

• ChemBase编号: 102439
• 分子式: C8H9NO2
• 平均质量: 151.16256
• 单一同位素质量: 151.06332853
• SMILES: CCOC(=O)c1cccnc1
• Canonical SMILES: CCOC(=O)c1cccnc1
• InChI: InChI=1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
• InChIKey: XBLVHTDFJBKJLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl pyridine-3-carboxylate
• IUPAC传统名: nicotinic acid, ethyl ester
• 别名: 尼古丁酸乙酯; 烟酸乙酯; Nicotinic acid ethyl ester; ETHYLNICOTINATE; 3-Pyridinecarboxylic Acid Ethyl Ester; 3-(Ethoxycarbonyl)pyridine; 3-Carbethoxypyridine; Ba 2673; Ethyl 3-Pyridinecarboxylate; Ignicut; Ignocut; Mucotherm; NSC 8872; Nicaethan; Nikethan; Nikithan; β-Pyridinecarboxylic Acid Ethyl Ester; ETHYL NICOTINATE; Ethyl nicotinate; Ethyl pyridine-3-carboxylate

登记号

• CAS号: 614-18-6; 123574-71-0
• EC号: 210-370-7
• MDL号: MFCD00006389
• Beilstein号: 122937
• PubChem SID: 24894539; 24886387; 162088283
• PubChem CID: 69188

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1137094
• LogD (pH = 7.4): 1.1158311
• Log P: 1.1158583
• 摩尔折射率: 40.675 cm^3
• 极化性: 15.7004385 Å^3
• 极化表面积: 39.19 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: Chloroform
• 外观: Clear Colourless Oil
• 熔点: 8-10 °C(lit.); 8-10°C; 8-9°C
• 沸点: 223-224 °C(lit.); 223-224°C; 223-224°C
• 闪点: 199.4 °F; 93 °C; 93.3°C; 93°C(199°F)
• 密度: 1.107; 1.107 g/mL at 25 °C(lit.); 1.11 g/ml
• 折射率: 1.5030; n20/D 1.504; n20/D 1.504(lit.)

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36; 37/38-41
• 安全公开号: 26; 26-39
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335; H319-H227
• GHS警示性声明: P261-P280-P305 + P351 + P338; P305+P351+P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC); 98%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C8H9NO2

详细说明

MP Biomedicals - 02101675

1 ml = approx. 1.11 g

MP Biomedicals - 05206874

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E40609

包装
100, 500 g in glass bottle

Toronto Research Chemicals - E925125

A nicotinic acid derivative used for skin-conditioning cosmetics.

参考文献

• Bronaugh, R., et al.: Toxicol. Appl. Pharmacol., 62, 481 (1982)
• Itoh, T., et al.: Pharm. Res., 7, 1042 (1982)
• Raevsky, O., et al.: Eur. J. Med. Chem., 33, 799 (1982)
• Abraham, M., et al.: J. Pharmacol. Sci., 93, 1508 (1982)