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

• ChemBase编号: 119548
• 分子式: C8H12ClNO2
• 平均质量: 189.63938
• 单一同位素质量: 189.05565631
• SMILES: c1(ccc(cc1)O)C(O)CN.Cl
• Canonical SMILES: NCC(c1ccc(cc1)O)O.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c9-5-8(11)6-1-3-7(10)4-2-6;/h1-4,8,10-11H,5,9H2;1H
• InChIKey: PUMZXCBVHLCWQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-1-hydroxyethyl)phenol hydrochloride
• IUPAC传统名: octopamine hydrochloride
• 别名: α-(Aminomethyl)-4-hydroxybenzenemethanol Hydrochloride; (+/-)-Octopamine Hydrochloride; (+/-)-p-Octopamaine-Hydrochloride; DL-Octopamine Hydrochloride; Epirenor; NSC 108685; Norfen; Octopamine Hydrochloride; rac Octopamine Hydrochloride; 4-(2-amino-1-hydroxyethyl)phenol hydrochloride; α-(Aminomethyl)-4-hydroxybenzyl alcohol hydrochloride; (±)-1-(4-Hydroxyphenyl)-2-amino-ethanol hydrochloride; (±)-Octopamine hydrochloride; (+,-)-Octopamine HCl

登记号

• CAS号: 770-05-8
• EC号: 212-216-4
• MDL号: MFCD00012881
• Beilstein号: 3915414
• PubChem SID: 162102994; 24886763; 24277791
• PubChem CID: 102484

理论计算性质

• Acid pKa: 9.644497
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.7710192
• LogD (pH = 7.4): -1.5589272
• Log P: -0.3244922
• 摩尔折射率: 42.4748 cm^3
• 极化性: 16.753094 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; H2O: soluble; Methanol
• 外观: faintly yellow; Off-White Solid; white to off-white solid
• 熔点: ~170 °C (dec.)(lit.); 162-164°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 作用靶点: Others
• 相关基因信息: human ... ADRA1A(148), ADRA1B(147), ADRA1D(146), ADRA2A(150), ADRA2B(151), ADRA2C(152)

产品相关信息

• 纯度: ≥95%; ≥99.0% (AT)
• 成盐信息: HCl
• 线性分子式: HOC6H4CH(CH2NH2)OH · HCl

详细说明

Sigma Aldrich - O0250

Biochem/physiol Actions
α-adrenoceptor agonist; invertebrate neurotransmitter.
Caution
hygroscopic - handle under Argon
包装
1 g in poly tube
5, 10 g in poly bottle

Toronto Research Chemicals - O239750

A biogenic amine that is the phenol analog of Noradrenaline. It is a neurosecretory product found in several vertebrates and invertebrates. Adrenergic.

参考文献

• Pisano, et al.: Biochim. Biophys. Acta., 43, 566 (1960)
• Breen, C.A., et al.: Nature, 303, 716 (1983)