ethyl 6-chloropyridine-3-carboxylate

• ChemBase编号: 13706
• 分子式: C8H8ClNO2
• 平均质量: 185.60762
• 单一同位素质量: 185.02435618
• SMILES: C(=O)(c1ccc(nc1)Cl)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-7(9)10-5-6/h3-5H,2H2,1H3
• InChIKey: ILDJJTQWIZLGPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-chloropyridine-3-carboxylate
• IUPAC传统名: ethyl 6-chloropyridine-3-carboxylate
• 别名: 6-氯烟酸乙酯; 6-氯吡啶-3-羧酸乙酯; 6-氯烟酸乙酯; Ethyl 6-chloronicotinate; Ethyl 6-chloropyridine-3-carboxylate; Ethyl 6-chloro-3-pyridinecarboxylate; 6-Chloro-3-pyridinecarboxylic Acid Ethyl Ester; 2-Chloropyridine-5-carboxylic Acid Ethyl Ester; Ethyl 2-chloro-5-pyridinecarboxylate; Ethyl 6-Chloro-3-nicotinate; Ethyl 6-Chloro-3-pyridinecarboxylate; 6-Chloronicotinic Acid Ethyl Ester; Ethyl 6-chloropyridine-3-carboxylate; Ethyl 6-chloronicotinate; ethyl 6-chloropyridine-3-carboxylate; Ethyl 6-chloronicotinate; Ethyl 2-chloropyridine-3-carboxylate; 6-Chloronicotinic acid ethyl ester

登记号

• CAS号: 49608-01-7
• EC号: 000-000-0
• MDL号: MFCD00082739
• Beilstein号: 4742175
• PubChem SID: 160977013; 24877807
• PubChem CID: 2799611

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9400799
• LogD (pH = 7.4): 1.9400802
• Log P: 1.9400802
• 摩尔折射率: 46.5411 cm^3
• 极化性: 17.684834 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; Methanol
• 外观: Clear Colorless Oil
• 熔点: 26 - 30°C; 26-30 °C(lit.); 26-30°C
• 沸点: 86-87°C/1mm; 86-87°C/1mm
• 闪点: >110°C(230°F); 110 °C; 230 °F
• 折射率: 1.5220
• 疏水性(logP): 2.038

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• 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
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: 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

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H8ClNO2

详细说明

Sigma Aldrich - 531197

包装
25 g in glass bottle

Toronto Research Chemicals - C373680

6-Chloronicotinic Acid Ethyl Ester is a nicotinic acid derivative used in the preparation of potent H3 receptor antagonists.

参考文献

• Pippel, D.J. et al.: Org. Proc. Res. Dev., 15, 638 (2011)