(2R,3R)-butane-1,2,3,4-tetrol

• ChemBase编号: 129886
• 分子式: C4H10O4
• 平均质量: 122.1198
• 单一同位素质量: 122.0579088
• SMILES: OC[C@@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@@H](CO)O)O
• InChI: InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1
• InChIKey: UNXHWFMMPAWVPI-QWWZWVQMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-butane-1,2,3,4-tetrol
• IUPAC传统名: (-)-threitol
• 别名: (2R,3R)-1,2,3,4-丁四醇; D-苏糖醇; DL-1,2,3,4-丁四醇; DL-苏糖醇; (2R,3R)-1,2,3,4-Butanetetrol; D-Threitol; DL-1,2,3,4-Butanetetrol; DL-Threitol; Threitol

登记号

• CAS号: 2418-52-2; 7493-90-5
• MDL号: MFCD00064293; MFCD00067036
• Beilstein号: 1719752
• PubChem SID: 24889188; 162224172; 24863513; 24855982
• PubChem CID: 169019
• CHEBI ID: 48300
• Chemspider ID: 147828
• KEGG ID: C16884
• 维基百科标题: Threitol

理论计算性质

• Acid pKa: 13.044993
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.469349
• LogD (pH = 7.4): -2.4693499
• Log P: -2.469349
• 摩尔折射率: 26.4786 cm^3
• 极化性: 10.746415 Å^3
• 极化表面积: 80.92 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

• 外观: Solid
• 熔点: 87-90 °C; 88-90 °C(lit.); 88–90 °C
• 比旋光度: [α]20/D -14.4±0.5°, c = 2% in ethanol; [α]20/D -14°, c = 2 in ethanol

安全信息

• 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; R36/37/38
• 安全公开号: 26-36; S26 S36
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (sum of enantiomers, TLC); 97%; 99%
• 线性分子式: HOCH2[CH(OH)]2CH2OH

详细说明

Sigma Aldrich - 377619

包装
250 mg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 377619.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 377619.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 263559

包装
5, 25 g in glass bottle

Sigma Aldrich - 89173

Other Notes
手性四醇；制备手性双冠醚1；通过四磺酸盐合成苏式-L-四胺2；制备手性结构单元3