4-[4-(2H-1,3-benzodioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide hydrate

• ChemBase编号: 154198
• 分子式: C22H18N4O4
• 平均质量: 402.40272
• 单一同位素质量: 402.13280508
• SMILES: c1ccnc(c1)c1c(nc([nH]1)c1ccc(cc1)C(=O)N)c1ccc2c(c1)OCO2.O
• Canonical SMILES: NC(=O)c1ccc(cc1)c1[nH]c(c(n1)c1ccc2c(c1)OCO2)c1ccccn1.O
• InChI: InChI=1S/C22H16N4O3.H2O/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17;/h1-11H,12H2,(H2,23,27)(H,25,26);1H2
• InChIKey: WQUIJVKNPYBZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2H-1,3-benzodioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide hydrate
• IUPAC传统名: 4-[4-(2H-1,3-benzodioxol-5-yl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide hydrate
• 别名: 4-(5-Benzol[1,3]dioxol-5-yl-4-pyrldin-2-yl-1H-imidazol-2-yl)-benzamide hydrate; 4-[4-(1,3-Benzodioxol-5-yl)-5-(2-pyridinyl)-1H-imidazol-2-yl]-benzamide hydrate; 4-[4-(3,4-Methylenedioxyphenyl)-5-(2-pyridyl)-1H-imidazol-2-yl]-benzamide hydrate; SB 431542 hydrate

登记号

• CAS号: 301836-41-9(anhydrous)
• MDL号: MFCD11045982
• PubChem SID: 24724609; 162248337
• PubChem CID: 16079008

理论计算性质

• Acid pKa: 11.000039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0923889
• LogD (pH = 7.4): 3.1214204
• Log P: 3.1218998
• 摩尔折射率: 116.2087 cm^3
• 极化性: 43.732277 Å^3
• 极化表面积: 103.12 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: soluble10 mg/mL; H2O: insoluble
• 外观: powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C22H16N4O3 · xH2O

详细说明

Sigma Aldrich - S4317

Biochem/physiol Actions
Potent and selective inhibitor of transforming growth factor-β superfamily type I activin receptor-like kinase (ALK) receptors.
Legal Information
Sold for research purposes under agreement from Glaxo-Smith-Kline