1,2,5,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione

• ChemBase编号: 6263
• 分子式: C14H8O6
• 平均质量: 272.20972
• 单一同位素质量: 272.03208798
• SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c1ccc(O)c2O
• Canonical SMILES: Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O
• InChI: InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
• InChIKey: VBHKTXLEJZIDJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2,5,8-tetrahydroxy-9,10-dihydroanthracene-9,10-dione
• IUPAC传统名: quinalizarin
• 别名: 1,2,5,8-tetrahydroxyanthracene-9,10-dione; 1,2,5,8-Tetrahydroxy-9,10-anthraquinone; 1,2,5,8-Tetrahydroxyanthraquinone; Alizarin Bordeaux BD; Alizarinbordeaux; Alizarine Bordeaux B; Alizarine Bordeaux; C.I. 58500; C.I. Mordant Violet 26; Khinalizarin; NSC 144046; NSC 4896; PHF 016; Quinalizarin

登记号

• CAS号: 81-61-8
• EC号: 201-366-6
• MDL号: MFCD00001205
• Beilstein号: 1889617
• PubChem SID: 160969688; 99445131
• PubChem CID: 5004
• Color Index Number: 58500

理论计算性质

JChem

• Acid pKa: 7.495825
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.6501162
• LogD (pH = 7.4): 3.400362
• Log P: 3.6544447
• 摩尔折射率: 69.0746 cm^3
• 极化性: 25.811943 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.2
• LOG S: -2.7
• 溶解度: 5.49e-01 g/l

分子性质

理化性质

• 外观: red powder
• 熔点: ≥300 °C

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-50
• 安全公开号: 61
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H302-H400
• GHS警示性声明: P273
• 保存温度: room temp

产品相关信息

• 纯度: ≥95% (HPLC)
• 简要说明: Tautomers
• Empirical Formula (Hill Notation): C14H8O6
• 分类: Rare Derivatives of Natural Compounds

详细说明

DrugBank - DB08660

Drug information: experimental

Sigma Aldrich - Q2763

Biochem/physiol Actions
Quinalizarin is a potent (IC50 = 110 nM), ATP-competitive, and highly selective (IC50 >1μM against CK1 and 72 other kinases) casein Kinase II (CK2) inhibitor.