N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline

• ChemBase编号: 6400
• 分子式: C17H19N3
• 平均质量: 265.35286
• 单一同位素质量: 265.15789762
• SMILES: N(CC1=NCCN1)(Cc1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)CN(c1ccccc1)CC1=NCCN1
• InChI: InChI=1S/C17H19N3/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)
• InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(4,5-dihydro-1H-imidazol-2-ylmethyl)aniline; N-benzyl-N-[(4,5-dihydro-1H-imidazol-2-yl)methyl]aniline
• IUPAC传统名: antazoline
• 商标名: Antihistal; Antastan; Antasten; Antistin; Histostab; Vasocon-a
• 别名: Phenazolin; Phenazoline; Antazoline; n-benzyl-n-(4,5-dihydro-1h-imidazol-2-ylmethyl)aniline

登记号

• CAS号: 154-68-7; 91-75-8; 2508-72-7
• EC号: 219-719-8
• PubChem SID: 160969707
• PubChem CID: 2200
• ATC码: R01AC04; R06AX05
• CHEMBL: 1305
• Chemspider ID: 2115
• DrugBank ID: DB08799
• KEGG ID: D07458
• 美国药典/FDA物质标识码: DHA8014SS1
• 维基百科标题: Antazoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48078474
• LogD (pH = 7.4): 1.1296244
• Log P: 2.8763921
• 摩尔折射率: 82.8875 cm^3
• 极化性: 31.436258 Å^3
• 极化表面积: 27.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.22
• LOG S: -3.37
• 溶解度: 1.14e-01 g/l

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C), Protect from light
• RTECS编号: NJ2150000

药理学性质

• 给药途径: Topical (nasal, eye drops)

产品相关信息

• 纯度: 97%

详细说明

MP Biomedicals - 02154787

Hydrochloride

MP Biomedicals - 05210713

MP Biomedicals Rare Chemical collection

DrugBank - DB08799

• Drug Groups: approved
• Description: Antazoline is a 1st generation antihistamine that also anticholinergic properties used to relieve nasal congestion and in eye drops, usually in combination with naphazoline, to relieve the symptoms of allergic conjunctivitis.
• Indication: Used to relieve nasal congestion and in eye drops, usually in combination with naphazoline, to relieve the symptoms of allergic conjunctivitis.
• Pharmacology: Antazoline is a histamine H1 receptor antagonist. It selectively bind to but does not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine.
• Affected Organisms: Humans and other mammals
• References: Figus M, Fogagnolo P, Lazzeri S, Capizzi F, Romagnoli M, Canovetti A, Iester M, Ferreras A, Rossetti L, Nardi M: Treatment of allergic conjunctivitis: results of a 1-month, single-masked randomized study. Eur J Ophthalmol. 2010 Sep-Oct;20(5):811-8. [Pubmed]
• External Links: Wikipedia

参考文献

• Figus M, Fogagnolo P, Lazzeri S, Capizzi F, Romagnoli M, Canovetti A, Iester M, Ferreras A, Rossetti L, Nardi M: Treatment of allergic conjunctivitis: results of a 1-month, single-masked randomized study. Eur J Ophthalmol. 2010 Sep-Oct;20(5):811-8. Pubmed