2-(pyridin-2-yl)ethan-1-ol

• ChemBase编号: 76855
• 分子式: C7H9NO
• 平均质量: 123.15246
• 单一同位素质量: 123.06841391
• SMILES: n1c(cccc1)CCO
• Canonical SMILES: OCCc1ccccn1
• InChI: InChI=1S/C7H9NO/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2
• InChIKey: BXGYBSJAZFGIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)ethan-1-ol
• IUPAC传统名: 2-pyridineethanol; oxethazine
• 别名: 2-(2-羟基乙基)吡啶; 2-乙醇基吡啶; 2-羟乙基吡啶; 2-(2-羟基乙基)吡啶; 2-ETHANOLPYRIDINE; 2-(2-Pyridyl)ethanol; 2-(2-Hydroxyethyl)pyridine; 2-Pyridineethanol; 2-(Pyridin-2-yl)ethan-1-ol; 2-(2-Hydroxyethyl)pyridine; 2-Pyridineethanol; 2-(2-Hydroxyethyl)pyridine; 2-pyridin-2-ylethanol

登记号

• CAS号: 103-74-2
• EC号: 203-140-2
• MDL号: MFCD00006364
• Beilstein号: 111205
• PubChem SID: 162041757; 24847871
• PubChem CID: 7675

理论计算性质

• Acid pKa: 15.683945
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.11519312
• LogD (pH = 7.4): 0.3036269
• Log P: 0.30670825
• 摩尔折射率: 34.8942 cm^3
• 极化性: 13.6509075 Å^3
• 极化表面积: 33.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 29 - 30°C; -8°C
• 沸点: 114-116 °C/9 mmHg(lit.); 235-238°C
• 闪点: 113 °C; 117°C(243°F); 235.4 °F
• 密度: 1.093 g/mL at 25 °C(lit.); 1.095
• 折射率: 1.5370; n20/D 1.537(lit.)
• 疏水性(logP): -0.164

安全信息

• 保存注意事项: Hygroscopic; Irritant/Hygroscopic
• RTECS编号: UT2970450
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 联合国危险货物等级: 6.1
• 危险公开号: 36/37/38; R:36/37/38
• 安全公开号: 26-36; 26-37; S:20-25-26-37/39
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-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

产品相关信息

• 纯度: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C7H9NO

详细说明

MP Biomedicals - 05211710

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 128643

包装
5, 100, 500 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 128643.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

• Reagent for protection of the 5'-phosphate of nucleotides as 2-pyridylethyl (Pet) esters. The group can be introduced by DCC-coupling, is stable to mild base, but can be cleaved by methoxide in pyridine-methanol: Chem. Ber., 103, 1032 (1970).
• Has also been used for carboxyl protection of amino acids. Pet esters are stable to both mildly acidic and basic conditions used to cleave such groups as Boc and Fmoc, and also to hydrogenolysis. Cleavage is by quaternization with methyl iodide in the presence of mild base: Tetrahedron Lett., 25, 3971 (1984); Angew. Chem. Int. Ed., 23, 716 (1984). See Appendix 6.