bis(phosphoric acid); {4-[(7-chloroquinolin-4-yl)amino]pentyl}diethylamine

• ChemBase编号: 134201
• 分子式: C18H32ClN3O8P2
• 平均质量: 515.862502
• 单一同位素质量: 515.13531594
• SMILES: CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl.OP(=O)(O)O.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.OP(=O)(O)O.CCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC
• InChI: InChI=1S/C18H26ClN3.2H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*(H3,1,2,3,4)
• InChIKey: QKICWELGRMTQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis(phosphoric acid); {4-[(7-chloroquinolin-4-yl)amino]pentyl}diethylamine; 7-chloro-N-[5-(diethylamino)pentan-2-yl]quinolin-4-amine; bis(phosphoric acid)
• IUPAC传统名: chloroquine; bis(phosphoric acid); 7-chloro-N-[5-(diethylamino)pentan-2-yl]quinolin-4-amine; bis(phosphoric acid)
• 别名: N4-(7-氯-4-喹啉基)-N1,N1-二甲基-1,4-戊二胺 二磷酸盐; 氯喹 二磷酸盐; bis(phosphoric acid); {4-[(7-chloroquinolin-4-yl)amino]pentyl}diethylamine; Chloroquine diphosphate salt; Chloroquine Phosphate; N4-(7-Chloro-4-quinolinyl)-N1,N1-dimethyl-1,4-pentanediamine diphosphate salt

登记号

• CAS号: 50-63-5
• EC号: 200-055-2
• MDL号: MFCD00069852
• Beilstein号: 4223142
• PubChem SID: 24278090; 162228478
• PubChem CID: 64927

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7626644
• LogD (pH = 7.4): 0.87859994
• Log P: 3.933881
• 摩尔折射率: 96.423 cm^3
• 极化性: 38.081703 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL, clear
• 外观: solid
• 熔点: 199 - 200°C; 200 °C (dec.)(lit.)
• 疏水性(logP): 4.984

安全信息

• RTECS编号: VB2450000
• 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
• 安全公开号: 22-24/25
• 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

药理学性质

• 作用靶点: Others
• 相关基因信息: human ... ABCC1(4363)

产品相关信息

• 纯度: ≥96.0% (TLC); ≥98%; 95%; 97%
• 成盐信息: Phosphate
• 杂质: ≤2% water; ≤3% water
• Empirical Formula (Hill Notation): C18H26ClN3 · 2H3PO4

详细说明

Sigma Aldrich - C6628

Application
DNA intercalator. Also used to increase transfection efficiency.
Biochem/physiol Actions
Standard anti-malarial drug. Substrate for MRP in multidrug resistant cell line and inhibits photoaffinity labeling of MRP by quinoline-based photoactive drug IAAQ (N-[4-[1-hydroxy-2-(dibutylamino)ethyl]quinolin-8-yl]-4-azidosalicylamide).
包装
25, 50, 100, 250 g in glass bottle

Sigma Aldrich - 25745

Other Notes
Lysosomotropic drug1