ethyl 2-({8-chloro-3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-chromen-7-yl}oxy)acetate hydrochloride

• ChemBase编号: 155830
• 分子式: C20H27Cl2NO5
• 平均质量: 432.33808
• 单一同位素质量: 431.12662833
• SMILES: CCN(CC)CCc1c(c2ccc(c(c2oc1=O)Cl)OCC(=O)OCC)C.Cl
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1Cl)oc(=O)c(c2C)CCN(CC)CC.Cl
• InChI: InChI=1S/C20H26ClNO5.ClH/c1-5-22(6-2)11-10-15-13(4)14-8-9-16(26-12-17(23)25-7-3)18(21)19(14)27-20(15)24;/h8-9H,5-7,10-12H2,1-4H3;1H
• InChIKey: CCCZJRFQJNGCCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({8-chloro-3-[2-(diethylamino)ethyl]-4-methyl-2-oxo-2H-chromen-7-yl}oxy)acetate hydrochloride
• IUPAC传统名: cloricromene hydrochloride
• 别名: 8-Chloro-3-(2-diethylaminoethyl)-7-ethoxycarbonylmethoxy-4-methylcoumarin hydrochloride; AD6; Cloricromene

登记号

• CAS号: 74697-28-2
• MDL号: MFCD06409251
• PubChem SID: 162249968; 24892703
• PubChem CID: 16219127

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08752016
• LogD (pH = 7.4): 1.6314174
• Log P: 3.3356159
• 摩尔折射率: 104.8117 cm^3
• 极化性: 40.865326 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble17 mg/mL; H2O: insoluble
• 外观: white solid
• 熔点: 221-222.3 °C

安全信息

• RTECS编号: AF8970000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C20H26ClNO5 · HCl

详细说明

Sigma Aldrich - C4615

Biochem/physiol Actions
Antithrombotic coumarin derivative that inhibits platelet and leukocyte function and suppresses arachidonic acid liberation by interfering with PLA2 activation.