1-(1H-imidazol-1-yl)-3-phenylprop-2-en-1-one

• ChemBase编号: 102188
• 分子式: C12H10N2O
• 平均质量: 198.2206
• 单一同位素质量: 198.07931295
• SMILES: O=C(/C=C/c1ccccc1)n1ccnc1
• Canonical SMILES: O=C(n1cncc1)/C=C/c1ccccc1
• InChI: InChI=1S/C12H10N2O/c15-12(14-9-8-13-10-14)7-6-11-4-2-1-3-5-11/h1-10H
• InChIKey: XVGXMXZUJNAGFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-1-yl)-3-phenylprop-2-en-1-one; (2E)-1-(1H-imidazol-1-yl)-3-phenylprop-2-en-1-one
• IUPAC传统名: 1-(imidazol-1-yl)-3-phenylprop-2-en-1-one; (2E)-1-(imidazol-1-yl)-3-phenylprop-2-en-1-one
• 别名: N-反式-肉桂酰咪唑; N-反式-肉桂酰基咪唑; N-trans-CINNAMOYLIMIDAZOLE; N-trans-CINNAMOYL IMIDAZOLE; N-trans-Cinnamoylimidazole; 1-(trans-Cinnamoyl)imidazole

登记号

• CAS号: 1138-15-4; 2979-51-3
• EC号: 221-036-5; 214-510-8
• MDL号: MFCD00005288
• Beilstein号: 608846
• PubChem SID: 162088055
• PubChem CID: 5357650

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.533311
• LogD (pH = 7.4): 1.534008
• Log P: 1.5340168
• 摩尔折射率: 58.6993 cm^3
• 极化性: 22.14333 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 128-132°C; 133-135 °C(lit.)

安全信息

• 保存条件: 0°C, Desiccate, Protect from light
• 保存注意事项: Moisture Sensitive
• 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

产品相关信息

• 纯度: ~97%; 97%; 98%
• Empirical Formula (Hill Notation): C12H10N2O

详细说明

MP Biomedicals - 05210886

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100514

Purity: ~97%
Off-white to yellow crystals
Reagent for chemical cleavage of proteins and the titration of chymotroypsin^1 . Also a nonspecific substrate for subtilisin^2 .

参考文献

• Science , 162 : 318 (1968).
• Biochemistry , 18 : 3769 (1979).
• Mild acylating agent; reactivity can be enhanced by quaternization with, e.g. benzyl bromide: Chem. Pharm. Bull., 30, 4242 (1982).