2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole hydrochloride

• ChemBase编号: 89367
• 分子式: C16H25ClN2
• 平均质量: 280.8361
• 单一同位素质量: 280.17062649
• SMILES: N1=C(NCC1)Cc1c(cc(cc1C)C(C)(C)C)C.Cl
• Canonical SMILES: Cc1cc(cc(c1CC1=NCCN1)C)C(C)(C)C.Cl
• InChI: InChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H
• InChIKey: YGWFCQYETHJKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole hydrochloride
• IUPAC传统名: stas hydrochloride; xylometazoline hydrochloride
• 别名: Xylometazoline hydrochloride; 2-(4-tert-Butyl-2,6-dimethylbenzyl)-2-imidazoline hydrochloride; 2-(4-tert-Butyl-2,6-dimethylbenzyl)-4,5-dihydro-1H-imidazole hydrochloride; Xylometazoline hydrochloride; 2-[[4-(1,1-Dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-1H-imidazole Hydrochlroide; 2-(4-tert-Butyl-2,6-dimethylbenzyl)-2-imidazoline Monohydrochloride; Brizolin; Galazolin; Neo-Rinoleina; Neo-Synephrine II; Novorin; Olynth; Otrivin Hydrochloride; Therapin; Xymelin; Xylometazoline Hydrochloride; Xylometazoline HCl

登记号

• CAS号: 1218-35-5
• EC号: 214-936-4
• MDL号: MFCD00238707
• PubChem SID: 162076247; 24278781
• PubChem CID: 5282386

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3619118
• LogD (pH = 7.4): 1.48564
• Log P: 3.7755392
• 摩尔折射率: 77.8176 cm^3
• 极化性: 29.674038 Å^3
• 极化表面积: 24.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: NJ2390000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 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): 3
• 危险公开号: 22
• 安全公开号: 36
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

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

• 成盐信息: HCl

详细说明

Sigma Aldrich - X6000

Biochem/physiol Actions
α-adrenoceptor agonist; imidazoline binding site ligand.

Toronto Research Chemicals - X749950

Vasoconstrictor, used as a nasal decongestant.

参考文献

• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2009)