butylboronic acid

• ChemBase编号: 2390
• 分子式: C4H11BO2
• 平均质量: 101.93994
• 单一同位素质量: 102.08520999
• SMILES: CCCCB(O)O
• Canonical SMILES: CCCCB(O)O
• InChI: InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3
• InChIKey: QPKFVRWIISEVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butylboronic acid
• IUPAC传统名: butylboronic acid
• 别名: 1-丁烷硼酸; 丁基硼酸; 正丁基硼酸; n-Butylboronic acid; 1-Butylboronic acid; 1-Butaneboronic acid; Butylboronic acid; B-Butylboronic Acid; Butyldihydroxyborane; n-Butaneboronic Acid; n-Butylboronic Acid; Butylboronic Acid; 1-Butane Boronic Acid; 1-Butylboronic acid; 1-Butaneboronic acid

登记号

• CAS号: 4426-47-5
• EC号: 224-607-7
• MDL号: MFCD00002106
• Beilstein号: 1733489
• PubChem SID: 24851782; 46507935; 24850030; 160965841
• PubChem CID: 20479

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1707048
• LogD (pH = 7.4): 1.1556697
• Log P: 1.1709
• 摩尔折射率: 24.7115 cm^3
• 极化性: 11.321108 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.844982

ALOGPS 2.1

• Log P: 0.68
• LOG S: 0.09
• 溶解度: 1.26e+02 g/l

分子性质

理化性质

• 熔点: 90-92 °C; 90-92 °C(lit.); 92-96°C; 94-96 °C

安全信息

• 保存注意事项: Air Sensitive & Hygroscopic; 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: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥96.0% (T); 97%; 98%
• 级别: for GC derivatization
• Derivatization reagent for: Alkylations
• 线性分子式: CH3(CH2)3B(OH)2

详细说明

DrugBank - DB02664

Drug information: experimental

Sigma Aldrich - 163244

包装
1, 5, 25 g in glass bottle
Application
不对称硼酸的前体、丝氨酸蛋白酶抑制剂。1用于制备手性噁唑硼烷的试剂。2,3

Sigma Aldrich - 19667

Other Notes
气相色谱的衍生化试剂1,2

Toronto Research Chemicals - B690635

Butylboronic Acid is a boronic acid derivative that can be used as a transport carriers in membrane-based sugar separations. Butylboronic Acid is used as an analytical reagent in the determination of serum glucose.

参考文献

• Smith, B.D. et al.: ACS Symp. Ser., 642, 194 (1996)
• Prendergast, J.L. et al.: Anal. Bional. Chem., 397, 1779 (1996)
• Reagent for preparation of volatile derivatives of diols, e.g. carbohydrates, for GC and mass spectrometry: J. Chromat., 54, 193 (1971); J. Chromat. Sci., 9, 18 (1971); Gas Chromat., 129 (1968).
• In combination with (S)-(-)-ɑ,ɑ-Diphenylprolinol, L09217, or its enantiomer (9218), oxazaborolidine catalysts are generated in situ, for use in highly enantioselective reductions: Tetrahedron Lett., 33, 4141 (1992). The same system has been employed in the synthesis of chiral monosubstituted oxiranes: Tetrahedron Lett., 34, 5227 (1993). See also (S)-2-Methyl-CBS-oxazaborolidine monohydrate, L09219, and Appendix 5.