bis(oxalic acid); {2-[2-(3,3-diphenylpropyl)-1H-imidazol-4-yl]ethyl}(methyl)amine

• ChemBase编号: 154024
• 分子式: C25H29N3O8
• 平均质量: 499.51306
• 单一同位素质量: 499.1954649
• SMILES: CNCCc1c[nH]c(n1)CCC(c1ccccc1)c1ccccc1.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)C(=O)O.CNCCc1nc([nH]c1)CCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25N3.2C2H2O4/c1-22-15-14-19-16-23-21(24-19)13-12-20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;2*3-1(4)2(5)6/h2-11,16,20,22H,12-15H2,1H3,(H,23,24);2*(H,3,4)(H,5,6)
• InChIKey: ZKOVWJDRJCVMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(oxalic acid); {2-[2-(3,3-diphenylpropyl)-1H-imidazol-4-yl]ethyl}(methyl)amine
• IUPAC传统名: bis(oxalic acid); {2-[2-(3,3-diphenylpropyl)-1H-imidazol-4-yl]ethyl}(methyl)amine
• 别名: N-Methyl-2-[2-(3,3-diphenylpropyl)-1H-imidazol -4-yl]-ethanamine 二草酸盐; N-methylhistaprodifen 二草酸盐; N-Methyl-2-[2-(3,3-diphenylpropyl)-1H-imidazol-4-yl]-ethanamine dioxalate salt; N-Methylhistaprodifen dioxalate salt

登记号

• CAS号: 270079-48-6
• MDL号: MFCD09752603
• PubChem SID: 162248163
• PubChem CID: 51371166

理论计算性质

• Acid pKa: 14.8162565
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.17609036
• LogD (pH = 7.4): 1.5358824
• Log P: 3.998974
• 摩尔折射率: 99.4462 cm^3
• 极化性: 38.74068 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥10 mg/mL; H2O: insoluble <2 mg/mL
• 外观: white solid

安全信息

• 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
• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H25N3 · 2 C2H2O4

详细说明

Sigma Aldrich - M7320

Biochem/physiol Actions
N-Methylhistaprodifen is more potent than histamine by a factor of 3.5 on guinea pig ileum; more potent than histamine by a factor of 4.3 on guinea pig arterial H1-receptor-mediated vasoconstriction; most potent H1-receptor agonist on the guinea pig ileum out of 17 agonists tested. pEC50 = 7.24 in contraction of guinea pig ileal whole segments; pEC50 = 6.31 in contraction of guinea pig aortic segments. N-methylhistaprodifen does not stimulate H2 and H3 histamine receptors; potential use in the study of H1-receptor-mediated physiological and pathophysiological functions.