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

• ChemBase编号: 811
• 分子式: C16H24N2O
• 平均质量: 260.37456
• 单一同位素质量: 260.1888634
• SMILES: Oc1c(C(C)(C)C)cc(c(c1C)CC1=NCCN1)C
• Canonical SMILES: Cc1cc(c(c(c1CC1=NCCN1)C)O)C(C)(C)C
• InChI: InChI=1S/C16H24N2O/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)
• InChIKey: WYWIFABBXFUGLM-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; 6-tert-butyl-3-[(4,5-dihydro-1H-imidazol-2-yl)methyl]-2,4-dimethylphenol
• IUPAC传统名: oxymetazoline
• 商标名: Afrin; Afrin Cherry 12 Hour Nasal Spray; Afrin Extra Moisturizing 12 Hour Nasal Spray; Afrin Original 12 Hour Nasal Spray; Afrin Original 12 Hour Nose Drops; Afrin Original 12 Hour Pump Mist; Afrin Sinus 12 Hour Nasal Spray; Dristan Long Lasting Mentholated Nasal Spray; Dristan Long Lasting Nasal Mist; Drixoral Nasal Solution; Duramist Plus Up To 12 Hour Nasal Decongestant Spray; Duration 12 Hour Nasal Spray; Genasal Nasal Spray Up to 12 Hour Relief; Hazol; Iliadin; Nafrine; Nasal Relief 12 Hour Nasal Spray; Nasivine; Navasin; Navisin; Neo-Synephrine 12 Hour Spray; Nezeril; Nostrilla 12 Hour Nasal Decongestant; OcuClear; Oxylazine; Rhinofrenol; Rhinolitan; Sinerol; Vicks Sinex 12 Hour Nasal Spray; Vicks Sinex 12 Hour Ultra Fine Mist for Sinus Relief; Visine L.R; Visine L.R.; Afrin, Dristan12-hrnasalspray, Ocuclear, Drixine
• 别名: oxymetazoline hydrochloride crystalline; Oxymethazoline; Oxymetozoline; Oximetazolinum; Oxymetazoline; 2-(3-hydroxy-2,6-dimethyl-4-tert-butylbenzyl)-2-imidazoline

登记号

• CAS号: 1491-59-4
• PubChem SID: 160964274; 46505622
• PubChem CID: 4636
• ATC码: R01AB07; S01GA04; R01AA05
• CHEMBL: 762
• Chemspider ID: 4475
• DrugBank ID: DB00935
• IUPHAR配体索引: 124
• KEGG ID: D08322
• 美国药典/FDA物质标识码: 8VLN5B44ZY
• 维基百科标题: Oxymetazoline

理论计算性质

JChem

• 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

ALOGPS 2.1

• Log P: 3.7
• LOG S: -3.7
• 溶解度: 5.15e-02 g/l

分子性质

理化性质

• 熔点: 301.5°C (574.7°F)
• 疏水性(logP): 3.4

药理学性质

• 半衰期: 5-6 hours
• 法定药品分级: GSL (UK); OTC (US)
• 妊娠期药物分类: C

产品相关信息

• 纯度: 97%

详细说明

DrugBank - DB00935

• Drug Groups: approved
• Description: A direct acting sympathomimetic used as a vasoconstrictor to relieve nasal congestion. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1251)
• Indication: For treatment of nasal congestion and redness associated with minor irritations of the eye
• Pharmacology: Oxymetazoline a adrenergic alpha-agonists, direct acting sympathomimetic used as a vasoconstrictor to relieve nasal congestion The sympathomimetic action of oxymetazoline constricts the smaller arterioles of the nasal passages, producing a prolonged (up to 12 hours), gentle and decongesting effect. Oxymetazoline elicits relief of conjunctival hyperemia by causing vasoconstriction of superficial conjunctival blood vessels. The drug's action has been demonstrated in acute allergic conjunctivitis and in chemical (chloride) conjunctivitis.
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia; Drugs.com