tetrafluoroboranuide 2-{[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase编号: 152022
• 分子式: C10H16BF4N3OS
• 平均质量: 313.1231528
• 单一同位素质量: 313.10432643
• SMILES: [B-](F)(F)(F)F.CN(C)C(=[N+](C)C)Sc1cccc[n+]1[O-]
• Canonical SMILES: F[B-](F)(F)F.CN(C(=[N+](C)C)Sc1cccc[n+]1[O-])C
• InChI: InChI=1S/C10H16N3OS.BF4/c1-11(2)10(12(3)4)15-9-7-5-6-8-13(9)14;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
• InChIKey: LHLFXDQURZVFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tetrafluoroboranuide 2-{[(dimethylamino)(dimethyliminiumyl)methyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC传统名: 2-{[(dimethylamino)(dimethyliminio)methyl]sulfanyl}pyridin-1-ium-1-olate tetrafluoroborate
• 别名: N,N,N′,N′-四甲基-S-(1-氧代-2-吡啶基)硫脲四氟硼酸盐; S-(2-吡啶基)-N,N,N′,N′-四甲基硫脲 N-氧化物四氟硼酸盐; S-(1-氧代-2-吡啶基)-N,N,N′,N′-四甲基硫脲四氟硼酸盐; N,N,N′,N′-Tetramethyl-S-(1-oxido-2-pyridyl)thiuronium tetrafluoroborate; S-(2-Pyridyl)-N,N,N′,N′-tetramethylthiuronium N-oxide tetrafluoroborate; S-(1-Oxido-2-pyridyl)-N,N,N′,N′-tetramethylthiuronium tetrafluoroborate

登记号

• CAS号: 255825-38-8
• MDL号: MFCD05664718
• PubChem SID: 24890029; 162246168
• PubChem CID: 10543173

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.8328123
• LogD (pH = 7.4): -2.832812
• Log P: -2.832812
• 摩尔折射率: 76.3216 cm^3
• 极化性: 24.330778 Å^3
• 极化表面积: 31.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 109-114 °C

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
• 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

产品相关信息

• 纯度: ≥95.0% (NMR)
• Empirical Formula (Hill Notation): C10H16BF4N3OS

详细说明

Sigma Aldrich - 94623

Other Notes
非常活泼的肽偶联试剂3,2
包装
5, 25 g in poly bottle
Application
Reagent for: Synthesis of anticonvulsants1 Solution and solid-phase peptide coupling2,3 Conversion of carboxylic acids to Weinreb amides and N-methoxy or N-benzoxy amides4 Rapid and high-yielding preparation of primary amides5,3