1-[(1H-1,2,3-benzotriazol-1-yloxy)(pyrrolidin-1-yl)methylidene]-1λ5-pyrrolidin-1-ylium; hexafluoro-λ5-phosphanuide

• ChemBase编号: 138453
• 分子式: C15H20F6N5OP
• 平均质量: 431.3163802
• 单一同位素质量: 431.13096624
• SMILES: c1ccc2c(c1)nnn2OC(=[N+]1CCCC1)N1CCCC1.F[P-](F)(F)(F)(F)F
• Canonical SMILES: C1CCN(C1)C(=[N+]1CCCC1)On1nnc2c1cccc2.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C15H20N5O.F6P/c1-2-8-14-13(7-1)16-17-20(14)21-15(18-9-3-4-10-18)19-11-5-6-12-19;1-7(2,3,4,5)6/h1-2,7-8H,3-6,9-12H2;/q+1;-1
• InChIKey: XKTRAGMCMJYRRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1H-1,2,3-benzotriazol-1-yloxy)(pyrrolidin-1-yl)methylidene]-1λ^5-pyrrolidin-1-ylium; hexafluoro-λ^5-phosphanuide
• IUPAC传统名: 1-[(1,2,3-benzotriazol-1-yloxy)(pyrrolidin-1-yl)methylidene]-1λ^5-pyrrolidin-1-ylium hexafluorophosphate
• 别名: (苯并三氮唑-1-基氧基)二吡咯烷碳六氟磷酸盐; O-(苯并三唑-1-基)-N,N,N′,N′-二(四亚甲基)六氟磷酸脲; HBPyU; (Benzotriazol-1-yloxy)dipyrrolidinocarbenium hexafluorophosphate; O-(Benzotriazol-1-yl)-N,N,N′,N′-bis(tetramethylene)uronium hexafluorophosphate

登记号

• CAS号: 105379-24-6
• MDL号: MFCD00191770
• PubChem SID: 162232709; 24866323; 24847825
• PubChem CID: 13685355

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4334575
• LogD (pH = 7.4): -1.433457
• Log P: -1.433457
• 摩尔折射率: 102.309 cm^3
• 极化性: 31.723886 Å^3
• 极化表面积: 46.19 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: 176 °C (dec.)(lit.)

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: 2-8°C

产品相关信息

• 纯度: ≥98.0%; 98%
• Empirical Formula (Hill Notation): C15H20F6N5OP

详细说明

Sigma Aldrich - 420263

包装
1 g in glass bottle
Application
Catalyst for synthesis of dyes1Reagent for peptide coupling 2

Sigma Aldrich - 12809

Other Notes
最近的研究显示该偶联试剂的晶体和溶液结构为胍的 N-氧化物形式，而不是脲化合物3；低外消旋作用肽偶联反应的不吸湿强烈反应剂。反应副产物无细胞毒性4
包装
5 g in glass bottle
Application
Catalyst for synthesis of dyes1Reagent for peptide coupling 2