5-ethyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid

• ChemBase编号: 157754
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: CCc1cc(c(nc1)C1=NC(C(=O)N1)(C)C(C)C)C(=O)O
• Canonical SMILES: CCc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C
• InChI: InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
• InChIKey: XVOKUMIPKHGGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid
• IUPAC传统名: imazethapyr
• 别名: 2-[4,5-二氢-4-甲基-4-(1-甲基乙基)-5-氧代-1H-咪唑-2-基]-5-乙基-3-吡啶羧酸; 咪草烟; 2-(4,5-Dihydro-4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid; Imazethapyr; 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1h-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid

登记号

• CAS号: 81335-77-5
• MDL号: MFCD00274561
• Beilstein号: 7437150
• PubChem SID: 162251891; 24863229; 24899140
• PubChem CID: 54740

理论计算性质

• Acid pKa: 3.6749008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5661039
• LogD (pH = 7.4): -0.90557283
• Log P: 2.2752934
• 摩尔折射率: 77.6693 cm^3
• 极化性: 29.494593 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: US5682900
• 德国WGK号: 1
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 100 mg
• Empirical Formula (Hill Notation): C15H19N3O3

详细说明

Sigma Aldrich - 37923

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH