(2E)-3-[4-(1H-imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

• ChemBase编号: 73046
• 分子式: C13H12N2O2
• 平均质量: 228.24658
• 单一同位素质量: 228.08987763
• SMILES: c1c(ccc(c1)/C=C/C(=O)O)Cn1cncc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)Cn1ccnc1
• InChI: InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+
• InChIKey: SHZKQBHERIJWAO-AATRIKPKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-[4-(1H-imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
• IUPAC传统名: (2E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
• 别名: Ozagrel

登记号

• CAS号: 82571-53-7
• PubChem SID: 162037966
• PubChem CID: 5282440

理论计算性质

• Acid pKa: 4.2126107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1445775
• LogD (pH = 7.4): 0.42113405
• Log P: 1.1854364
• 摩尔折射率: 65.524 cm^3
• 极化性: 24.360437 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S2496

Research Area: Cardiovascular Disease
Biological Activity:
Ozagrel is a potent and selective thromboxane A2 synthetase inhibitor with an IC50 of 4 nM. It does not inhibit prostacyclin (PGI2) synthetase, cyclooxygenase or PGE2 isomerase (IC50 > 1 mM). Inhibits platelet aggregation in vitro and arachidonate-induced arterial contraction in vivo. The beneficial effects of TXAS inhibition by ozagrel include improved motor coordination after experimental stroke and antihypertensive effects in spontaneously hypertensive rats. [1][2][3]References on Ozagrel[1] http://en.wikipedia.org/wiki/Ozagrel, , [2] Jpn J Pharmacol., 1986 Jul, 41(3):393-401.[3] J Urol., 1987 Mar, 137(3):571-6.

参考文献

• Loo MH et al. J Urol. 1987 Mar;137(3):571-6