2,4,5-trimethoxybenzaldehyde

• ChemBase编号: 73066
• 分子式: C10H12O4
• 平均质量: 196.19988
• 单一同位素质量: 196.07355886
• SMILES: c1(c(cc(c(c1)C=O)OC)OC)OC
• Canonical SMILES: COc1cc(C=O)c(cc1OC)OC
• InChI: InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3
• InChIKey: IAJBQAYHSQIQRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethoxybenzaldehyde
• IUPAC传统名: 2,4,5-trimethoxybenzaldehyde
• 别名: 细辛醛; 2,4,5-三甲氧基苯甲醛; Asaronaldehyde; Asarylaldehyde; NSC 89299; Asaraldehyde; 2,4,5-Trimethoxybenzaldehyde; 2,4,5-Trimethoxybenzaldehyde

登记号

• CAS号: 4460-86-0
• EC号: 224-713-3
• MDL号: MFCD00003312
• Beilstein号: 1951403
• PubChem SID: 24847548; 162037986; 24889617
• PubChem CID: 20525

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2127343
• LogD (pH = 7.4): 1.2127343
• Log P: 1.2127343
• 摩尔折射率: 52.0316 cm^3
• 极化性: 19.809145 Å^3
• 极化表面积: 44.76 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

• 外观: Powder
• 熔点: 111-115°C; 111-115°C; 112-114 °C; 112-114 °C(lit.)
• 沸点: 140°C/4mm; 140°C/4mm subl.

安全信息

• 保存条件: -20°C; 2-8°C
• 保存注意事项: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon
• RTECS编号: CU8460000
• 德国WGK号: 3
• TSCA收录: 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: COX

产品相关信息

• 纯度: ≥98.0% (HPLC); 98%
• 级别: purum
• 成盐信息: Free Base
• 线性分子式: (CH3O)3C6H2CHO

详细说明

MP Biomedicals - 02157060

Crystalline

Selleck Chemicals - S2531

Research Area: Cancer
Biological Activity:
Asaraldehyde (Asaronaldehyde) is a selective COX-2 inhibitor.Asaraldehyde (Asaronaldehyde) was found to be the most abundant constituent, but was totally absent in its cultured broth and its natural host, C. kanehirae wood. On feeding with the acid-digested sawdust of C. kanehirae wood or vanillin to the broth for culture, asaraldehyde (Asaronaldehyde) was produced in both cultured broths. Asaraldehyde (Asaronaldehyde) showed 3.32% of prostaglandin H endoperoxide synthase-1 (COX-1) inhibitory activity and 52.69% prostaglandin H endoperoxide synthase-2 (COX-2) inhibitory activity, respectively at 100 mg/ml. 2,4,5-trimethoxybenzaldehyde showed selectivity towards COX-2 enzyme inhibition at 100 µg/ml. The COX-2/COX-1 ratio for compound 1 was 17.68 at 100 µg/ml compared to solvent control. [1][2]References on Asaraldehyde (Asaronaldehyde)[1] Letters in Applied Microbiology, 2007, 44 :387–392[2] Phytother. Res, 2003, 17:976–979

Sigma Aldrich - 132152

包装
25, 100 g in poly bottle

参考文献

• Momin RA et al. Phytother Res. 2003 Sep;17(8)