(5-carboxypentyl)triphenylphosphanium bromide

• ChemBase编号: 82904
• 分子式: C24H26BrO2P
• 平均质量: 457.339801
• 单一同位素质量: 456.0853787
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CCCCCC(=O)O.[Br-]
• Canonical SMILES: OC(=O)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C24H25O2P.BrH/c25-24(26)19-11-4-12-20-27(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;/h1-3,5-10,13-18H,4,11-12,19-20H2;1H
• InChIKey: JUWYRPZTZSWLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-carboxypentyl)triphenylphosphanium bromide
• IUPAC传统名: (5-carboxypentyl)triphenylphosphanium bromide
• 别名: (5-羧基戊基)三苯基溴化磷; (5-Carboxypentyl)triphenylphosphonium Bromide; (5-carboxypentyl)(triphenyl)phosphonium bromide; (5-Carboxypentyl)triphenylphosphonium bromide; (5-Carboxyamyl)triphenylphosphonium bromide

登记号

• CAS号: 50889-29-7
• MDL号: MFCD00055556
• Beilstein号: 4649483
• PubChem SID: 24853121; 162070023
• PubChem CID: 2779280

理论计算性质

• Acid pKa: 3.8386123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8556736
• LogD (pH = 7.4): 2.276362
• Log P: 5.5205855
• 摩尔折射率: 111.9622 cm^3
• 极化性: 44.06346 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White Crystalline Solid
• 熔点: 197-201 °C; 200-202°C

安全信息

• 保存注意事项: Hygroscopic
• 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: 26-36; 26-37
• TSCA收录: 否
• 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; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0%; 95+%; 97%
• 线性分子式: (C6H5)3P(Br)(CH2)5COOH

详细说明

Sigma Aldrich - 21935

Application
Reactant for:
• Preparation of inhibitor of protein tyrosine phosphatase 1B for treatment of diabetes and obesity1
• Synthesis of folate receptor-specific glycinamide ribonucleotide formyltransferase inhibitors with antitumor activity2
• Preparation of peptide nucleic acids (PNA) with high specific activity3
• Synthesis of roseophilin via Wittig/aldol methodology4