bis(1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol); piperazine

• ChemBase编号: 134133
• 分子式: C22H34N2O8
• 平均质量: 454.51396
• 单一同位素质量: 454.23151606
• SMILES: COc1cc(ccc1O)C(CO)O.COc1cc(ccc1O)C(CO)O.C1CNCCN1
• Canonical SMILES: C1CNCCN1.OCC(c1ccc(c(c1)OC)O)O.OCC(c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/2C9H12O4.C4H10N2/c2*1-13-9-4-6(8(12)5-10)2-3-7(9)11;1-2-6-4-3-5-1/h2*2-4,8,10-12H,5H2,1H3;5-6H,1-4H2
• InChIKey: KCECBJRHWSOTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol); piperazine
• IUPAC传统名: bis(methoxyhydroxyphenylglycol); piperazine
• 别名: 3-甲氧基-4-羟基-苯乙二醇哌嗪; β,4-二羟基-3-甲氧基苯乙醇 哌啶盐; 4-羟基-3-甲氧基苯乙二醇 半哌嗪盐; 4-羟基-3-甲氧基苯基乙二醇哌嗪；; MHPG 哌嗪；; MOPEG 哌啶盐; MOPEG 哌嗪；; 4-羟基-3-甲氧基苯基乙二醇 半哌嗪盐; MHPG piperazine; MOPEG piperazine; MOPEG; 4-Hydroxy-3-methoxyphenylglycol hemipiperazinium salt; β,4-Dihydroxy-3-methoxyphenethyl alcohol piperidinium salt; 3-Methoxy-4-hydroxy-phenylglycol piperazine; 4-Hydroxy-3-methoxyphenylglycol hemipiperazine salt; 4-Hydroxy-3-methoxyphenylglycol piperazine;; MHPG piperazine;; MOPEG piperazine;; MOPEG piperidinium salt

登记号

• CAS号: 67423-45-4
• EC号: 266-689-7
• MDL号: MFCD00065957
• Beilstein号: 7360817
• PubChem SID: 24277759; 162228410
• PubChem CID: 2723890

理论计算性质

• Acid pKa: 9.909148
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.1143077
• LogD (pH = 7.4): 0.11299072
• Log P: 0.11432452
• 摩尔折射率: 47.2805 cm^3
• 极化性: 18.408092 Å^3
• 极化表面积: 69.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 115-119 °C; 116-120 °C(lit.)

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
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (HPLC); 99%
• Empirical Formula (Hill Notation): C9H12O4 · 0.5C4H10N2

详细说明

Sigma Aldrich - H1377

Biochem/physiol Actions
Cerebral norepinephrine metabolite.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. H1377.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 55605

Other Notes
Synthetic norepinephrine metabolite1,2