7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-1-yl)quinoline tetrakis(phosphoric acid) tetrahydrate

• ChemBase编号: 154570
• 分子式: C29H52Cl2N6O20P4
• 平均质量: 999.552424
• 单一同位素质量: 998.15638997
• SMILES: c1cc2c(ccnc2cc1Cl)N1CCN(CC1)CCCN1CCN(CC1)c1ccnc2c1ccc(c2)Cl.O.O.O.O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O
• Canonical SMILES: OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.Clc1ccc2c(c1)nccc2N1CCN(CC1)CCCN1CCN(CC1)c1ccnc2c1ccc(c2)Cl.O.O.O.O
• InChI: InChI=1S/C29H32Cl2N6.4H3O4P.4H2O/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29;4*1-5(2,3)4;;;;/h2-9,20-21H,1,10-19H2;4*(H3,1,2,3,4);4*1H2
• InChIKey: AMCQDGFOKTXHSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-1-yl)quinoline tetrakis(phosphoric acid) tetrahydrate
• IUPAC传统名: tetrakis(phosphoric acid) piperaquine tetrahydrate
• 别名: 7-Chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline; Piperaquine tetraphosphate tetrahydrate

登记号

• CAS号: 915967-82-7
• MDL号: MFCD11870901
• PubChem SID: 162248708
• PubChem CID: 49849842

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7411824
• LogD (pH = 7.4): 3.5788805
• Log P: 5.268652
• 摩尔折射率: 153.422 cm^3
• 极化性: 61.029205 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: ≥10 mg/mL
• 外观: white to off-white powder

安全信息

• 保存条件: desiccated
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: room temp

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C29H32Cl2N6·4H3PO4·4H2O

详细说明

Sigma Aldrich - C7874

Biochem/physiol Actions
Piperaquine tetraphosphate tetrahydrate is an antimalarial agent highly active against chloroquine-resistant Plasmodium falciparum and Plasmodium vivax.