4-(1,2-dihydroxyethyl)benzene-1,2-diol

• ChemBase编号: 127045
• 分子式: C8H10O4
• 平均质量: 170.1626
• 单一同位素质量: 170.0579088
• SMILES: Oc1ccc(cc1O)C(O)CO
• Canonical SMILES: OCC(c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2
• InChIKey: MTVWFVDWRVYDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2-dihydroxyethyl)benzene-1,2-diol
• IUPAC传统名: 3,4-dihydroxyphenylglycol
• 别名: Dihydroxyphenylethylene glycol; DL-α,β,3,4-Tetrahydroxyphenethyl alcohol; DL-β,3,4-Trihydroxyphenethyl alcohol; DL-3,4-Dihydroxyphenyl glycol; DL-3,4-Dihydroxyphenylglycol; (+/-)-4-(1,2-Dihydroxyethyl)pyrocatechol; 4-(1,2-Dihydroxyethyl)-1,2-benzenediol; rac 3,4-Dihydroxyphenylethylene Glycol

登记号

• CAS号: 3343-19-9; 28822-73-3
• EC号: 249-260-9
• MDL号: MFCD00004702
• PubChem SID: 24894324; 162221368
• PubChem CID: 91528
• CHEBI ID: 1387
• Chemspider ID: 82648
• KEGG ID: C05576
• 医学主题词(MeSH): Dihydroxyphenylethylene+glycol
• 维基百科标题: Dihydroxyphenylethylene_glycol

理论计算性质

• Acid pKa: 9.209994
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.031653654
• LogD (pH = 7.4): -0.038200196
• Log P: -0.031569537
• 摩尔折射率: 42.7982 cm^3
• 极化性: 16.512564 Å^3
• 极化表面积: 80.92 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: Methanol; Water
• 外观: White Solid

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
• 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

详细说明

Sigma Aldrich - D9753

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D9753.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - D454510

A metabolite of Catecholamines.

参考文献

• Kopin, I.J., et al.: J. Biol. Chem., 236, 2109 (1961)
• Short, F.W., et al.: J. Med. Pharm. Chem., 5, 642 (1962)