2-(5-{2-[4-(ethoxycarbonyl)phenyl]diazen-1-yl}-2-hydroxyphenyl)acetic acid

• ChemBase编号: 155756
• 分子式: C17H16N2O5
• 平均质量: 328.31934
• 单一同位素质量: 328.10592162
• SMILES: CCOC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)CC(=O)O)O
• Canonical SMILES: CCOC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)CC(=O)O)O
• InChI: InChI=1S/C17H16N2O5/c1-2-24-17(23)11-3-5-13(6-4-11)18-19-14-7-8-15(20)12(9-14)10-16(21)22/h3-9,20H,2,10H2,1H3,(H,21,22)
• InChIKey: YYBSDOZYJSGLTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-[4-(ethoxycarbonyl)phenyl]diazen-1-yl}-2-hydroxyphenyl)acetic acid
• IUPAC传统名: (5-{2-[4-(ethoxycarbonyl)phenyl]diazen-1-yl}-2-hydroxyphenyl)acetic acid
• 别名: 5-[[4-(Ethoxycarbonyl)phenyl]azo]-2-hydroxybenzeneacetic acid; CK47A; CAY10397

登记号

• CAS号: 78028-01-0
• MDL号: MFCD03412024
• PubChem SID: 162249894
• PubChem CID: 5911459

理论计算性质

• Acid pKa: 3.0798917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6824062
• LogD (pH = 7.4): 0.5529797
• Log P: 4.0736074
• 摩尔折射率: 90.4394 cm^3
• 极化性: 32.674232 Å^3
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: solid

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%
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C17H16N2O5

详细说明

Sigma Aldrich - C6734

Biochem/physiol Actions
Potent and selective inhibitor of 15-hydroxyprostaglandin dehydrogenase (15-hydroxy-PGDH). Acts to prolong the lifetime and activity of endogenously produced prostaglandins both in vitro and in vivo.