1-cyano-4-(dimethylamino)pyridin-1-ium trifluoroborane fluoride

• ChemBase编号: 155160
• 分子式: C8H10BF4N3
• 平均质量: 234.9897128
• 单一同位素质量: 235.09039062
• SMILES: B(F)(F)F.CN(C)c1cc[n+](cc1)C#N.[F-]
• Canonical SMILES: FB(F)F.N#C[n+]1ccc(cc1)N(C)C.[F-]
• InChI: InChI=1S/C8H10N3.BF3.FH/c1-10(2)8-3-5-11(7-9)6-4-8;2-1(3)4;/h3-6H,1-2H3;;1H/q+1;;/p-1
• InChIKey: ONCRRSYBEJHQMM-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-cyano-4-(dimethylamino)pyridin-1-ium trifluoroborane fluoride
• IUPAC传统名: 1-cyano-4-(dimethylamino)pyridin-1-ium boron trifluoride fluoride
• 别名: 1-氰基-4-二甲氨基吡啶四氟硼酸酯; CDAP; 1-Cyano-4-dimethylaminopyridinium tetrafluoroborate

登记号

• CAS号: 59016-56-7
• MDL号: MFCD00011998
• Beilstein号: 5685616
• PubChem SID: 24892528; 162249298; 24857137
• PubChem CID: 16211829

理论计算性质

• Acid pKa: 18.542086
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.0992358
• LogD (pH = 7.4): -3.0992346
• Log P: -3.0992346
• 摩尔折射率: 45.444 cm^3
• 极化性: 16.326574 Å^3
• 极化表面积: 30.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 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
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥97.0% (TLC)
• 级别: purum
• 产品质量级别: PREMIUM
• Empirical Formula (Hill Notation): C8H10BF4N3

详细说明

Sigma Aldrich - C2776

包装
100, 500 mg in glass bottle
Application
Cyanylation reagent for protein sulfhydryl groups; used to prepare protein-polysaccharide conjugates.1,2 Activating agent for polysaccharide resins and conjugation of lipopolysaccharides while retaining endotoxic activity.3

Sigma Aldrich - 28390

Other Notes
Cyanating agent for covalent attaching ligands to polysaccharide resins. This reagent is particularly stable and non-hazardous1; Water-soluble reagent for cyanating protein sulfhydryl groups2