potassium 4-(1,2-dihydroxyethyl)-2-methoxyphenyl sulfate

• ChemBase编号: 133023
• 分子式: C9H11KO7S
• 平均质量: 302.34274
• 单一同位素质量: 301.98625537
• SMILES: COc1cc(ccc1OS(=O)(=O)[O-])C(CO)O.[K+]
• Canonical SMILES: OCC(c1ccc(c(c1)OC)OS(=O)(=O)[O-])O.[K+]
• InChI: InChI=1S/C9H12O7S.K/c1-15-9-4-6(7(11)5-10)2-3-8(9)16-17(12,13)14;/h2-4,7,10-11H,5H2,1H3,(H,12,13,14);/q;+1/p-1
• InChIKey: XFZJWBFZLNLKNR-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 4-(1,2-dihydroxyethyl)-2-methoxyphenyl sulfate
• IUPAC传统名: potassium 4-(1,2-dihydroxyethyl)-2-methoxyphenyl sulfate
• 别名: (3-Methoxy-4-sulfonyloxyphenyl)glycol potassium salt; MHPG sulfate potassium salt; MOPEG sulfate potassium salt; 4-Hydroxy-3-methoxyphenylglycol sulfate potassium salt

登记号

• CAS号: 71324-20-4
• MDL号: MFCD00043417
• Beilstein号: 4625651
• PubChem SID: 162227300; 24277755
• PubChem CID: 23668244

理论计算性质

• Acid pKa: -2.181972
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7373855
• LogD (pH = 7.4): -2.737388
• Log P: -2.3320606
• 摩尔折射率: 56.1506 cm^3
• 极化性: 23.186794 Å^3
• 极化表面积: 116.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL
• 外观: off-white powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC); ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C9H11KO7S

详细说明

Sigma Aldrich - H8759

Biochem/physiol Actions
Norepinephrine metabolite that is often used as an index of adrenergic stimulation.

Sigma Aldrich - 69869

Other Notes
Synthetic norepinephrine metabolite1