5-benzyl-3-[1-(phenylamino)ethylidene]pyrrolidine-2,4-dione

• ChemBase编号: 155069
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: C/C(=C/1\C(=O)C(NC1=O)Cc1ccccc1)/Nc1ccccc1
• Canonical SMILES: O=C1NC(C(=O)/C/1=C(/Nc1ccccc1)\C)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O2/c1-13(20-15-10-6-3-7-11-15)17-18(22)16(21-19(17)23)12-14-8-4-2-5-9-14/h2-11,16,20H,12H2,1H3,(H,21,23)
• InChIKey: KWSXUGYAGMSUTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-3-[1-(phenylamino)ethylidene]pyrrolidine-2,4-dione
• IUPAC传统名: 5-benzyl-3-[1-(phenylamino)ethylidene]pyrrolidine-2,4-dione
• 别名: 3-[1-(Phenylamino)ethylidene]-5-(phenylmethyl)-2,4-pyrrolidinedione; NSC 239274; TN-16

登记号

• CAS号: 33016-12-5
• PubChem SID: 162249207
• PubChem CID: 5354005

理论计算性质

• Acid pKa: 11.510488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.709197
• LogD (pH = 7.4): 2.7091677
• Log P: 2.7091978
• 摩尔折射率: 91.9768 cm^3
• 极化性: 34.264652 Å^3
• 极化表面积: 58.2 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

• 溶解度: DMSO: ≥17 mg/mL
• 外观: white to tan powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 43-50/53
• 安全公开号: 36/37-60-61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H317-H400
• GHS警示性声明: P273-P280
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H18N2O2

详细说明

Sigma Aldrich - T7580

Biochem/physiol Actions
Inhibitor of microtubule assembly
TN-16 is a synthetic compound that blocks the assembly, and promotes the dissociation of microtubules. Recently, TN-16 has been shown to prevent the b-TrCP-mediated degradation of the transcription factor Gli2, leading to the up-regulation of BMP-2 and supporting a role for microtubule formation in the regulation of bone formation.