6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol hydrochloride

• ChemBase编号: 73045
• 分子式: C16H25ClN2O
• 平均质量: 296.8355
• 单一同位素质量: 296.16554111
• SMILES: c1(c(c(c(c(c1)C)CC1=NCCN1)C)O)C(C)(C)C.Cl
• Canonical SMILES: Cc1cc(c(c(c1CC1=NCCN1)C)O)C(C)(C)C.Cl
• InChI: InChI=1S/C16H24N2O.ClH/c1-10-8-13(16(3,4)5)15(19)11(2)12(10)9-14-17-6-7-18-14;/h8,19H,6-7,9H2,1-5H3,(H,17,18);1H
• InChIKey: BEEDODBODQVSIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-3-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2,4-dimethylphenol hydrochloride; 6-tert-butyl-3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-2,4-dimethylphenol hydrochloride
• IUPAC传统名: oxymetazoline hydrochloride
• 别名: Oxymetazoline; 3-[(4,5-Dihydro-1H-imidazol-2-yl)methyl]-6-(1,1-dimethylethyl)-2,4-dimethylphenol Hydrochloride; 2-(4-tert-Butyl-2,6-dimethyl-3-hydroxybenzyl)-2-imidazoline Hydrochloride; 6-tert-Butyl-3-(2-imidazolin-2-ylmethyl)-2,4-dimethylphenol Hydrochloride; Hazol; Navasin; Navisin; Nezeril; Oxylazine; Rhinofrenol; Rhinolitan; Sinerol; 2-(3-hydroxy-2,6-dimethyl-4-tert-butylbenzyl)-2-imidazoline hydrochloride; 2-(3-Hydroxy-2,6-dimethyl-4-t-butylbenzyl)-2-imidazoline hydrochloride; Oxymetazoline hydrochloride; 2-[3-Hydroxy-2,6-dimethyl-4-t-butyl-benzyl]-2-imidazoline; OXYMETAZOLINE HYDROCHLORIDE

登记号

• CAS号: 2315-02-8; 151615; 1491-59-4
• EC号: 219-015-0; 216-079-1
• MDL号: MFCD00058147
• PubChem SID: 162037965; 24277792
• PubChem CID: 66259

理论计算性质

• Acid pKa: 10.906928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0586748
• LogD (pH = 7.4): 1.2011817
• Log P: 3.0323153
• 摩尔折射率: 79.7985 cm^3
• 极化性: 30.251978 Å^3
• 极化表面积: 44.62 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: alcohol: soluble; DMSO; H2O: soluble; Methanol; Water
• 外观: Off-White Solid; solid
• 熔点: >270°C (dec.)

安全信息

• 保存条件: -20°C; Refrigerator; Room Temperature (15-30°C)
• RTECS编号: SK1050000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 1; I
• 澳大利亚Hazchem: 2XE
• 危险公开号: 28; R:28
• 安全公开号: 22-28-36/37/39-45; S:28-29-36/37/39-45
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• RID/ADR: UN 2811 6.1/PG 1

药理学性质

• 相关基因信息: human ... ADRA2A(150), HTR1A(3350), HTR1B(3351), HTR1D(3352)

产品相关信息

• 纯度: ≥99%; 98%
• 成盐信息: hydrochloride

详细说明

MP Biomedicals - 02190255

Hydrochloride
Crystalline
Adrenergic compound

Selleck Chemicals - S2495

Research Area: Cardiovascular Disease
Biological Activity:
Oxymetazoline hydrochloride is an α1 and α2 adrenergic receptor agonist. It is available over-the-counter as a topical decongestant in nasal sprays. The action of oxymetazoline results in vasoconstriction. In addition, the local application of the drug also results in vasoconstriction due to its action on endothelial postsynaptic α2 receptors; systemic application of α2 agonists, in contrast, causes vasodilation because of centrally-mediated inhibition of sympathetic tone via presynaptic α2 receptors. [1]

Sigma Aldrich - O2378

Biochem/physiol Actions
Oxymetazoline hydrochloride is a partial α2A-adrenoceptor agonist; agonist at 5-HT1A, 5-HT1B, and 5-HT1D serotonin receptors. It is a mixed agonist-antagonist at 5-HT1C serotonin receptors.

Toronto Research Chemicals - O876470

Vasoconstrictor, used as a nasal decongestant. An ingredient of Drixin.

参考文献

• http://en.wikipedia.org/wiki/Oxymetazoline
• Huang, X., et al.: Mol. Pharmacol., 76, 710 (2009)
• Kurko, D., et al.: Neurochem. Int., 55, 467 (2009)
• Chen, Q., et al.: Anal. Bioanal. Chem., 398, 937 (2009)