2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid

• ChemBase编号: 102412
• 分子式: C8H8O5
• 平均质量: 184.14612
• 单一同位素质量: 184.03717336
• SMILES: OC(C(=O)O)c1cc(O)c(O)cc1
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)
• InChIKey: RGHMISIYKIHAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid
• IUPAC传统名: dihydroxymandelic acid
• 别名: DL-3,4-二羟基杏仁酸; α,3,4-Trihydroxybenzeneacetic Acid; (3,4-Dihydroxyphenyl)glycolic Acid; (+/-)-3,4-Dihydroxymandelic Acid; 2-(3,4-Dihydroxyphenyl)-2-hydroxyacetic Acid; rac 3,4-Dihydroxymandelic Acid; 3,4-Dihydroxymandelic acid; DL-3,4-DIHYDROXYMANDELIC ACID; DL-3,4-Dihydroxymandelic acid

登记号

• CAS号: 14883-87-5; 775-01-9
• EC号: 238-956-8
• MDL号: MFCD00004231
• PubChem SID: 162088693; 24849152
• PubChem CID: 85782
• CHEBI ID: 27637
• Chemspider ID: 77371
• KEGG ID: C05580
• 医学主题词(MeSH): 3,4-dihydroxymandelic+acid
• 维基百科标题: 3,4-Dihydroxymandelic_acid

理论计算性质

• Acid pKa: 2.9769258
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.1949363
• LogD (pH = 7.4): -3.1950524
• Log P: 0.288705
• 摩尔折射率: 42.6656 cm^3
• 极化性: 16.494728 Å^3
• 极化表面积: 97.99 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

• 溶解度: DMSO; Ethyl Acetate; Methanol; Water
• 外观: Off-White to Pale Brown Solid
• 熔点: 130-132°C (dec.); 136-137 °C (dec.)(lit.)

安全信息

• 保存条件: 0°C; -20°C Freezer, Under Inert Atmosphere
• 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
• 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%
• 线性分子式: (HO)2C6H3CH(OH)CO2H

详细说明

MP Biomedicals - 02101567

White crystalline material
Norepinephrine metabolite

Sigma Aldrich - 151610

General description
去甲肾上腺素的代谢物。
包装
500 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. 151610.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - D453000

A protein kinase C inhibitor.

参考文献

• Marki, H.P., et al.: Helv. Chimica Acta, 71, 320 (1988)
• Iwagami, H., et al.: Bull. chem. Soc. Jpn., 63, 3073 (1988)
• Funahashi, T., et al.: J. Bacteriol., 184, 936 (1988)