6-(2-fluorophenyl)-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-8-one hydrate

• ChemBase编号: 154038
• 分子式: C16H12FNO4
• 平均质量: 301.2691832
• 单一同位素质量: 301.07503609
• SMILES: c1ccc(c(c1)c1cc(=O)c2cc3c(cc2[nH]1)OCO3)F.O
• Canonical SMILES: Fc1ccccc1c1cc(=O)c2c([nH]1)cc1c(c2)OCO1.O
• InChI: InChI=1S/C16H10FNO3.H2O/c17-11-4-2-1-3-9(11)12-6-14(19)10-5-15-16(21-8-20-15)7-13(10)18-12;/h1-7H,8H2,(H,18,19);1H2
• InChIKey: KIAVGSCBJYDTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-fluorophenyl)-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-8-one hydrate
• IUPAC传统名: 6-(2-fluorophenyl)-2H,5H-[1,3]dioxolo[4,5-g]quinolin-8-one hydrate
• 别名: 2-(2-fluorophenyl)-6,7-methylenedioxy-2-4-quinolone hydrate; NSC 656158; CHM-1 hydrate

登记号

• CAS号: 154554-41-3(anhydrous)
• MDL号: MFCD11114577
• PubChem SID: 162248177
• PubChem CID: 71311781

理论计算性质

• Acid pKa: 9.697336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0137436
• LogD (pH = 7.4): 3.0116944
• Log P: 3.0137699
• 摩尔折射率: 76.6851 cm^3
• 极化性: 27.890715 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 1
• 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: desiccated
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥99% (HPLC)
• Empirical Formula (Hill Notation): C16H10FNO3 · xH2O

详细说明

Sigma Aldrich - C1244

Biochem/physiol Actions
CHM-1 possess antimitotic antitumor activity. It is a potent and selective antitumor agent in human hepatocellular carcinoma. CHM-1 induces apoptosis, and it binds tubulin and inhibits tubulin polymerization.