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

• ChemBase编号: 127799
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: O=C(O)c1c(ncc(c1)C)C1=NC(C(=O)N1)(C(C)C)C
• Canonical SMILES: Cc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C
• InChI: InChI=1S/C14H17N3O3/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10/h5-7H,1-4H3,(H,18,19)(H,16,17,20)
• InChIKey: PVSGXWMWNRGTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid
• IUPAC系统名: 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid
• IUPAC传统名: imazapic
• 别名: 2-(4-异丙基-4-甲基-5-氧-2-咪唑啉-2-基)-5-甲基烟酸; 甲咪唑烟酸; 甲基咪草烟; 2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-5-methylnicotinic acid; 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-methyl-3-pyridinecarboxylic acid; Imazapic; Imazapic

登记号

• CAS号: 104098-48-8
• MDL号: MFCD04307828
• PubChem SID: 24860995; 162222117
• PubChem CID: 91770
• Chemspider ID: 82867
• 维基百科标题: Imazapic

理论计算性质

• Acid pKa: 3.6784585
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.122167386
• LogD (pH = 7.4): -1.349883
• Log P: 1.8283861
• 摩尔折射率: 73.0683 cm^3
• 极化性: 27.663776 Å^3
• 极化表面积: 91.65 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

• 德国WGK号: 3
• 安全公开号: R
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 级别: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H17N3O3

详细说明

Sigma Aldrich - 34179

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