3-(4-methoxyphenyl)prop-2-enoic acid

• ChemBase编号: 23551
• 分子式: C10H10O3
• 平均质量: 178.1846
• 单一同位素质量: 178.06299418
• SMILES: C(=O)(/C=C/c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+
• InChIKey: AFDXODALSZRGIH-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)prop-2-enoic acid; (2E)-3-(4-methoxyphenyl)prop-2-enoic acid
• IUPAC传统名: p-methoxy-cinnamic acid; P-hydroxy methyl cinnamate; p-methoxycinnamate; cinnamic acid, P-methoxy-
• 别名: 反式-3-(4-甲氧苯基)丙烯酸; 4-甲氧基肉桂酸; 4-甲氧基肉桂酸，主要为反式; 反-4-甲氧基肉桂酸; (E)-3-(4-methoxyphenyl)acrylic acid; 4-Methoxycinnamic acid; 4-Methoxycinnamic acid, predominantly trans; 4-Methoxycinnamic acid, predominantly trans 98%; 3-(4-Methoxyphenyl)acrylic acid; (E)-3-(4-Methoxyphenyl)-2-propenoic acid; p-METHOXYCINNAMIC ACID; trans-3-(4-Methoxyphenyl)acrylic acid; 4-METHOXYCINNAMIC ACID; 3-(4-Methoxyphenyl)-2-propenoic Acid; p-Methoxycinnamic Acid; 4'-Methoxycinnamic Acid; Bernel Hydro; NSC 5303; NSC 623437; O-Methyl-p-coumaric Acid; p-MCA; trans-4-Methoxycinnamic acid

登记号

• CAS号: 830-09-1; 943-89-5
• EC号: 212-594-0; 213-405-4
• MDL号: MFCD00004398
• Beilstein号: 2208397; 510468
• PubChem SID: 160986858; 24896639; 24884020
• PubChem CID: 699414

理论计算性质

• Acid pKa: 4.10955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5737833
• LogD (pH = 7.4): -1.1144964
• Log P: 1.978415
• 摩尔折射率: 49.5231 cm^3
• 极化性: 18.713652 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 170°C; 170-173 °C(lit.); 171-173°C; 171-175°C; 173.5 °C(lit.); 173-175°C
• 转变温度: crystalline phase to nematic phase 173.5 °C; nematic phase to isotropic phase 190 °C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT; Irritant
• RTECS编号: UD3391300
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26; 26-37; 26-37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ~98%; ≥98.0% (GC); 95+%; 98%; 99%
• 线性分子式: CH3OC6H4CH=CHCO2H
• Empirical Formula (Hill Notation): C10H10O3
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02151624

Purity: ~98%

MP Biomedicals - 05205417

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 65420

包装
10 g in glass bottle

Sigma Aldrich - M13807

包装
25, 100 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - M262150

p-MCA exerted antihyperglycemic/hypoglycemic effect by stimulating insulin secretion from pancreas and could be developed into a new potential for therapeutic agent used in type 2 diabetic patients.

参考文献

• Liu, I., et al.: Br. J. Pharmacol., 129, 631 (2000)
• Kim, S., et al.: Br. J. Pharmacol., 135, 1281 (2000)
• Nomura, E., et al.: Bioorg. Med. Chem., 11, 3807 (2000)
• Chiriac, C., et al.: Molecules, 10, 481 (2000)
• Jung, U., et al.: J. Pharmacol. Exp. Ther.,