3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenol hydrochloride

• ChemBase编号: 121446
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: N(c1cc(O)ccc1)(CC1=NCCN1)c1ccc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1.Cl
• InChI: InChI=1S/C17H19N3O.ClH/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H
• InChIKey: TUEJFGFQYKDAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenol hydrochloride; 3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol hydrochloride
• IUPAC传统名: phentolamine hydrochloride
• 别名: 酚妥拉明 盐酸盐; 2-[N-(m-Hydroxyphenyl)-p-toluidinomethyl]imidazoline Hydrochloride; 3-[[(4,5-Dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino]-phenol Hydrochloride; DNP; Regitine Hydrochloride; Phentolamine Hydrochloride; 2-[N-(3-Hydroxyphenyl)-p-toluidinomethyl]-2-imidazolidine hydrochloride; Phentolamine hydrochloride; 3-(4,5-dihydro-1h-imidazol-2-ylmethyl-(4-methylphenyl)amino)phenol hydrochloride; 3-(((4,5-dihydro-1H-imidazol-2-yl)methyl)(p-tolyl)amino)phenol hydrochloride

登记号

• CAS号: 73-05-2; 26786
• EC号: 200-793-5
• MDL号: MFCD00079268
• Beilstein号: 3764617
• PubChem SID: 162215799; 24898856
• PubChem CID: 5702144

理论计算性质

• Acid pKa: 9.779238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5305635
• LogD (pH = 7.4): 1.3010917
• Log P: 2.515108
• 摩尔折射率: 84.2513 cm^3
• 极化性: 31.93207 Å^3
• 极化表面积: 47.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Ethanol; ethanol: soluble14 mg/mL; H2O: soluble20 mg/mL; H2O: unstable (prepare immediately prior to use); Methanol; methanol: soluble10 mg/mL, clear, colorless; Water
• 外观: Tan to Light Brown Solid; white to off-white powder
• 熔点: >230 (dec.)°C

安全信息

• 保存条件: -20°C Freezer
• RTECS编号: SL0701000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• 安全公开号: 22-24/25
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98% (TLC); ≥99.0% (TLC); 98%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C17H19N3O · HCl

详细说明

Sigma Aldrich - P7547

Biochem/physiol Actions
α-adrenoceptor antagonist; peripheral vasodilator.

Sigma Aldrich - 77790

Application
α-Adrenergic blocker
Biochem/physiol Actions
α-adrenoceptor antagonist; peripheral vasodilator.

Toronto Research Chemicals - P302550

An adrenergic blocking agent. An antihypertensive. Used for the treatment of pheochromocytoma.

参考文献

• Meier, R., et al.: Proc. Soc. Exp. Biol. Med., 71, 70 (1949)
• Spergel, G., et al.: J. Am. Med. Assoc., 211, 266 (1949)
• Gould, L. and Reddy, C.V.R.: Am. Heart J., 92, 397 (1976)