3-phenylpropanoic acid

• ChemBase编号: 1790
• 分子式: C9H10O2
• 平均质量: 150.1745
• 单一同位素质量: 150.06807956
• SMILES: OC(=O)CCc1ccccc1
• Canonical SMILES: OC(=O)CCc1ccccc1
• InChI: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
• InChIKey: XMIIGOLPHOKFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenylpropanoic acid
• IUPAC传统名: 3-phenylpropionic acid
• 别名: 3-苯基丙酸; 氢化肉桂酸; 苄基乙酸; 3-苯基丙酸; 氢化肉桂酸; 3-Phenylpropionic acid; Hydrocinnamic acid; 3-phenylpropanoic acid; 3-Phenyl-propionic acid; 3-Phenylpropanoic acid; Hydrocinnamic acid; beta-Phenylpropionic acid; 3-phenylpropionic acid; 3PP; Phenylpropanoate; 3-Phenylpropionic acid; Benzylacetic acid; HYDROCINNAMIC ACID; Benzenepropanoic Acid; 3-Phenyl-n-propionic Acid; Benzenepropionic Acid; Dihydrocinnamic Acid; NSC 9272; β-Phenylpropanoic Acid; β-Phenylpropionic Acid; ω-Phenylpropanoic Acid

登记号

• CAS号: 501-52-0
• EC号: 207-924-5
• MDL号: MFCD00002771
• Beilstein号: 907515
• 默克索引号: 144784
• PubChem SID: 160965246; 46506078; 24901377; 24880312; 24848071
• PubChem CID: 107
• FEMA编号: 2889
• 欧洲委员会编号: 32
• Flavis Number: 8.032

理论计算性质

JChem

• Acid pKa: 4.728925
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2172801
• LogD (pH = 7.4): -0.56008494
• Log P: 2.0555627
• 摩尔折射率: 41.9666 cm^3
• 极化性: 16.359596 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.84
• LOG S: -1.95
• 溶解度: 1.70e+00 g/l

分子性质

理化性质

• 外观: Powder
• 熔点: 45-48 °C; 45-48 °C(lit.); 47-50°C; 48°C
• 沸点: 280 °C(lit.); 280°C
• 闪点: >110°C(230°F); 113 °C; 235.4 °F
• 密度: 1.071; 1.071 g/mL at 25 °C(lit.)
• 感官: rose; sweet

安全信息

• RTECS编号: DA8600000
• 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: 26-37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥98.0% (w/w) (HPLC); 98%; 99%
• 级别: Halal; Kosher; NI; purum
• 线性分子式: C6H5CH2CH2COOH

详细说明

MP Biomedicals - 02151284

Crystalline
Inhibitor of carboxypeptidase

MP Biomedicals - 05215603

MP Biomedicals Rare Chemical collection

DrugBank - DB02024

Drug information: experimental

Sigma Aldrich - 135232

包装
5, 100 g in poly bottle

Sigma Aldrich - W288918

包装
1 kg in glass bottle
1 sample in glass bottle
10 kg in fiber drum
100 g in glass bottle

Toronto Research Chemicals - H714595

Used in the compositions for the treatment of blood disorders using α-methylhydrocinnamic acid.

参考文献

• Migliaccio, A., et al.: Blood, 76, 1150 (1990)
• McDonagh, K., et al.: J. Biol. Chem., 266, 11965 (1990)
• For the abnormal reaction with thionyl chloride leading to a benzo[b]thiophene derivative, see trans-Cinnamic acid, A13538.
• Free radical oxidative cyclization with ɑ?-unsaturated nitriles, ketones and esters gives tetrahydronaphthalene derivatives: Tetrahedron Lett., 36, 4307 (1995). For reaction scheme, see Acrylonitrile, A13058.