ethyl 2-ethoxy-1,2-dihydroquinoline-1-carboxylate

• ChemBase编号: 68606
• 分子式: C14H17NO3
• 平均质量: 247.28968
• 单一同位素质量: 247.12084341
• SMILES: N1(C(C=Cc2ccccc12)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1C(OCC)C=Cc2c1cccc2
• InChI: InChI=1S/C14H17NO3/c1-3-17-13-10-9-11-7-5-6-8-12(11)15(13)14(16)18-4-2/h5-10,13H,3-4H2,1-2H3
• InChIKey: GKQLYSROISKDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-ethoxy-1,2-dihydroquinoline-1-carboxylate
• IUPAC传统名: ethyl 2-ethoxy-2H-quinoline-1-carboxylate
• 别名: 2-乙氧基-1,2-二氢-1-喹啉羧酸乙酯; N-乙氧羰基-2-乙氧基-1,2-二氢喹啉; 2-乙氧基-1-乙氧羰基-1,2-二氢喹啉; 2-乙氧基-1-乙氧基羰基-1,2-二氢喹啉; N-Ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline; 2-Ethoxy-1-ethoxycarbonyl-1,2-dihydroquinoline; 2-Ethoxy-1-ethoxycarbonyl-1,2-dihydroquinoline; ethyl 2-ethoxyquinoline-1(2H)-carboxylate; N-Ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline; EEDQ; Ethyl 1,2-dihydro-2-ethoxyquinoline-1-carboxylate

登记号

• CAS号: 16357-59-8
• EC号: 240-418-2
• MDL号: MFCD00006703
• Beilstein号: 533048
• 默克索引号: 143518
• PubChem SID: 24848976; 162034336
• PubChem CID: 27833
• 维基百科标题: N-Ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0479748
• LogD (pH = 7.4): 3.0479748
• Log P: 3.0479748
• 摩尔折射率: 69.812 cm^3
• 极化性: 26.739895 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 62-67 °C; 62-67 °C(lit.); 63-66°C
• 沸点: 125-128°C/0.1mm

安全信息

• 保存条件: 2-8°C
• 保存注意事项: IRRITANT; Moisture Sensitive
• RTECS编号: VB2010000
• 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; 38
• 安全公开号: 22-24/25; 26-37
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99%; 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C14H17NO3

详细说明

MP Biomedicals - 02151086

Crystalline
Peptide condensing agent that causes little or no racemization. Useful in studies of central and peripheral adrenergic nervous system, and for selective N4-acylation of cytidine.

Sigma Aldrich - 149837

Application
不可逆膜结合受体拮抗剂1,2
包装
25, 100 g in poly bottle
5 g in glass bottle

参考文献

• Belleau, B., et al., J. Am. Chem. Soc., 90: 823 (1968).
• Martel, R., et al., Can. J. Physiol. Pharmacol., 47: 909 (1969).
• Biochim. Biophys. Acta, 238: 27 (1971).
• Reagent for peptide coupling. Reaction proceeds via the anhydride of the acid component: J. Am. Chem. Soc., 90, 823, 1651 (1968); Int. J. Pept. Prot. Res., 26, 493 (1985). See Appendix 6.
• For activation of ɑ -hydroxy acids, see: Tetrahedron Lett, 40, 3435 (1999) . Also used for the mild esterification of alcohols, e.g. for introduction of the levulinate protecting group (see Levulinic acid, A10813): Tetrahedron Lett., 23, 2615 (1982). For a useful esterification technique applicable to primary, secondary and tertiary alcohols, see: J. Org. Chem., 60, 7072 (1995).