3-(2-amino-1-hydroxyethyl)phenol hydrochloride

• ChemBase编号: 119853
• 分子式: C8H12ClNO2
• 平均质量: 189.63938
• 单一同位素质量: 189.05565631
• SMILES: c1(cc(O)ccc1)C(O)CN.Cl
• Canonical SMILES: NCC(c1cccc(c1)O)O.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c9-5-8(11)6-2-1-3-7(10)4-6;/h1-4,8,10-11H,5,9H2;1H
• InChIKey: OWMFSWZUAWKDRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1-hydroxyethyl)phenol hydrochloride
• IUPAC传统名: norfenefrine hydrochloride
• 别名: α-氨甲基-4-羟基苄醇 盐酸盐; 4,α-二羟基苯乙胺 盐酸盐; 去甲苯福林 盐酸盐; α-Aminomethyl-3-hydroxybenzyl alcohol hydrochloride; 3,α-Dihydroxyphenethylamine hydrochloride; Norphenylephrine hydrochloride; 3-(2-amino-1-hydroxyethyl)phenol hydrochloride; α-(Aminomethyl)-3-hydroxybenzenemethanol Hydrochloride; (+/-)-Norphenylephrine Hydrochloride; dl-Norfenefrine Hydrochloride; (+/-)-m-Octopamine Hydrochloride; Coritat; Depot-Novadral; Energona; Esbuphon; Novadral; Stagural; rac Norphenylephrine Hydrochloride(Phenylephrine Impurity A)

登记号

• CAS号: 4779-94-6
• EC号: 225-323-6
• MDL号: MFCD00012879
• PubChem SID: 162108142; 24847145
• PubChem CID: 3016408

理论计算性质

• Acid pKa: 9.559999
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.7599978
• LogD (pH = 7.4): -1.5108275
• Log P: -0.32475632
• 摩尔折射率: 42.4748 cm^3
• 极化性: 16.753136 Å^3
• 极化表面积: 66.48 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; Methanol
• 外观: White Solid
• 熔点: 154-156°C; 162-164 °C(lit.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• RTECS编号: DN7400000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 98%
• 成盐信息: HCl
• 线性分子式: HOC6H4CH(CH2NH2)OH · HCl

详细说明

Sigma Aldrich - 113727

包装
10 g in glass bottle

Toronto Research Chemicals - N825500

Impurity A of phenylephrine. A phenylephrine derivative as leukotriene D4 antagonists.

参考文献

• Musser, J.H., et al.: J. Med. Chem., 30, 2087 (1987)