4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide

• ChemBase编号: 153849
• 分子式: C11H9N3O3S
• 平均质量: 263.27246
• 单一同位素质量: 263.03646216
• SMILES: c1ccc(cc1)NC(=O)C1C(=O)NC(=S)NC1=O
• Canonical SMILES: O=C(C1C(=O)NC(=S)NC1=O)Nc1ccccc1
• InChI: InChI=1S/C11H9N3O3S/c15-8(12-6-4-2-1-3-5-6)7-9(16)13-11(18)14-10(7)17/h1-5,7H,(H,12,15)(H2,13,14,16,17,18)
• InChIKey: JARCFMKMOFFIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dioxo-N-phenyl-2-sulfanylidene-1,3-diazinane-5-carboxamide
• IUPAC传统名: merbarone
• 别名: 5-(N-Phenylcarbamoyl)-2-thiobarbituric acid; NSC-336628; Merbarone

登记号

• CAS号: 97534-21-9
• MDL号: MFCD00866337
• PubChem SID: 24724534; 162247988
• PubChem CID: 4990817

理论计算性质

• Acid pKa: -3.2966475
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3114381
• LogD (pH = 7.4): -1.3158467
• Log P: -1.288991
• 摩尔折射率: 68.5347 cm^3
• 极化性: 25.906008 Å^3
• 极化表面积: 87.3 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

• 溶解度: DMSO: >5 mg/mL
• 外观: solid

安全信息

• 保存条件: under inert gas
• RTECS编号: UV7714625
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 毒品管制信息: regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H9N3O3S

详细说明

Sigma Aldrich - M2070

Biochem/physiol Actions
Selective topoisomerase II inhibitor. Blocks topo II-mediated DNA cleavage without stabilizing DNA-topo II-cleavable complexes. Induces apoptosis in CEM cells via caspase 3 dependent mechanism.