4-(2-amino-1-hydroxyethyl)-2-methoxyphenol hydrochloride

• ChemBase编号: 102903
• 分子式: C9H14ClNO3
• 平均质量: 219.66536
• 单一同位素质量: 219.06622099
• SMILES: Cl.COc1cc(ccc1O)C(O)CN
• Canonical SMILES: NCC(c1ccc(c(c1)OC)O)O.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-13-9-4-6(8(12)5-10)2-3-7(9)11;/h2-4,8,11-12H,5,10H2,1H3;1H
• InChIKey: VKFPRGQZWKTEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-1-hydroxyethyl)-2-methoxyphenol hydrochloride
• IUPAC传统名: (+/-)-normetanephrine hydrochloride
• 别名: α-(Aminomethyl)-4-hydroxy-3-methoxybenzyl alcohol hydrochloride; Normetanephrine hydrochloride; DL-α-(Aminomethyl)-4-hydroxy-3-methoxybenzenemethanol hydrochloride; DL-NORMETANEPHRINE HYDROCHLORIDE; α-(Aminomethyl)-4-hydroxy-3-methoxy-benzenemethanol Hydrochloride; (+/-)-Normetanephrine Hydrochloride; 3-Methoxy-4,β-dihydroxyphenylethylamine Hydrochloride; dl-Normetanephrine Hydrochloride; rac Normetanephrine Hydrochloride; DL-α-(Aminomethyl)-4-hydroxy-3-methoxybenzenemethanol hydrochloride; DL-Normetanephrine hydrochloride; M-O-METHYLNORADRENALINE HCl

登记号

• CAS号: 1011-74-1
• EC号: 213-787-2
• MDL号: MFCD00012882
• PubChem SID: 162088303; 24277786; 24857253
• PubChem CID: 102542

理论计算性质

• Acid pKa: 9.987293
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.927058
• LogD (pH = 7.4): -1.7072066
• Log P: -0.3874527
• 摩尔折射率: 48.938 cm^3
• 极化性: 19.283466 Å^3
• 极化表面积: 75.71 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

• 溶解度: DMSO; H2O: soluble50 mg/mL; Methanol
• 外观: Pale Yellow to tan Solid
• 熔点: 204 °C (dec.)(lit.); 212-214°C

安全信息

• 保存条件: Refrigerator, under inert atmosphere; Room Temperature (15-30°C)
• 保存注意事项: Hygroscopic
• 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%; ≥98%; 98%
• 线性分子式: HOC6H3(OCH3)CH(CH2NH2)OH · HCl

详细说明

MP Biomedicals - 05215370

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02105174

Hydrochloride
Crystalline
Purity: ~98%

Sigma Aldrich - N7127

Biochem/physiol Actions
Norepinephrine metabolite.
包装
1 g in glass bottle
100, 250, 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. N7127.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 286885

包装
500 mg in glass bottle

Toronto Research Chemicals - N721500

A metabolite of Epinephrine ((E588585). A naturraly occurring derivative of Epinephrine, found together with Metanephrine in urine and in certain tissues.

参考文献

• Eisenhofer, G., et al.: J. Clin. Endocrinol. Metab., 82, 3864 (1997)
• Akiyama, T., et al.: Cardiovasc. Res., 49, 78 (1997)
• Burke, W., et al.: Brain Res., 891, 218 (1997)