hexafluoro-λ5-phosphanuide 2-{[bis(dimethylamino)methylidene]-λ4-sulfanyliumyl}pyridin-1-ium-1-olate

• ChemBase编号: 152071
• 分子式: C10H16F6N3OPS
• 平均质量: 371.2827202
• 单一同位素质量: 371.0655891
• SMILES: CN(C)C(=[S+]c1cccc[n+]1[O-])N(C)C.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CN(C(=[S+]c1cccc[n+]1[O-])N(C)C)C
• InChI: InChI=1S/C10H16N3OS.F6P/c1-11(2)10(12(3)4)15-9-7-5-6-8-13(9)14;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1
• InChIKey: UCOGEMMJHLHOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexafluoro-λ^5-phosphanuide 2-{[bis(dimethylamino)methylidene]-λ^4-sulfanyliumyl}pyridin-1-ium-1-olate
• IUPAC传统名: 2-{[bis(dimethylamino)methylidene]-λ^4-sulfanyliumyl}pyridin-1-ium-1-olate hexafluorophosphate
• 别名: N,N,N′,N′-四甲基-S-(1-氧代-2-吡啶基)硫脲六氟磷酸盐; S-(2-吡啶基)-N,N,N′,N′-四甲基硫脲 N-氧化物六氟磷酸盐; S-(1-氧代-2-吡啶基)-N,N,N′,N′-四甲基硫脲六氟磷酸盐; N,N,N′,N′-Tetramethyl-S-(1-oxido-2-pyridyl)thiuronium hexafluorophosphate; S-(2-Pyridyl)-N,N,N′,N′-tetramethylthiuronium N-oxide hexafluorophosphate; S-(1-Oxido-2-pyridyl)-N,N,N′,N′-tetramethylthiuronium hexafluorophosphate

登记号

• CAS号: 212333-72-7
• MDL号: MFCD05865266
• PubChem SID: 162246216; 24890030
• PubChem CID: 10571248

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5612522
• LogD (pH = 7.4): -1.5612522
• Log P: -1.5612522
• 摩尔折射率: 63.271 cm^3
• 极化性: 24.316557 Å^3
• 极化表面积: 31.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 120-125 °C

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95.0% (NMR)
• Empirical Formula (Hill Notation): C10H16F6N3OPS

详细说明

Sigma Aldrich - 94624

Other Notes
非常活泼的肽偶联试剂7,5
包装
5, 25 g in glass bottle
Application
Reagent for: Synthesis of inhibitors for PAD1, 3, and 41 Synthesis of enantiomerically pure vinylcyclopropylboronic esters2 Synthesis of enantiomerically pure cyclopropane building blocks3 Camphor-derived chiral auxiliary for hydroxyalkyl radicals4 Solution and solid-phase coupling5 Conversion of carboxylic acids to Weinreb amides and N-methoxy or N-benzoxy amides6