1-[chloro(piperidin-1-yl)methylidene]-1λ5-piperidin-1-ylium; hexafluoro-λ5-phosphanuide

• ChemBase编号: 138129
• 分子式: C11H20ClF6N2P
• 平均质量: 360.7070802
• 单一同位素质量: 360.09568228
• SMILES: C1CCN(CC1)C(=[N+]1CCCCC1)Cl.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.ClC(=[N+]1CCCCC1)N1CCCCC1
• InChI: InChI=1S/C11H20ClN2.F6P/c12-11(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-7(2,3,4,5)6/h1-10H2;/q+1;-1
• InChIKey: GBGDXHWJVCOPDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[chloro(piperidin-1-yl)methylidene]-1λ^5-piperidin-1-ylium; hexafluoro-λ^5-phosphanuide
• IUPAC传统名: 1-[chloro(piperidin-1-yl)methylidene]-1λ^5-piperidin-1-ylium hexafluorophosphate
• 别名: 氯代-N,N,N′,N′-双(五亚甲基)甲酰胺六氟磷酸盐; 氯代二哌啶碳鎓六氟磷酸盐; 氯代二哌啶碳六氟磷酸盐; Chloro-dipiperidinocarbenium hexafluorophosphate; Chloro-N,N,N′,N′-bis(pentamethylene)formamidinium hexafluorophosphate; PipClU; Chlorodipiperidinocarbenium hexafluorophosphate

登记号

• CAS号: 161308-40-3
• MDL号: MFCD00191817
• PubChem SID: 162232387
• PubChem CID: 15429165

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.0062059
• LogD (pH = 7.4): -1.0062059
• Log P: -1.0062059
• 摩尔折射率: 72.7197 cm^3
• 极化性: 23.538424 Å^3
• 极化表面积: 6.25 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: acetonitrile: soluble0.1 g/mL, clear, colorless
• 熔点: 120-122 °C; 120-122 °C(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% (T); 98%
• 级别: purum
• Empirical Formula (Hill Notation): C11H20ClF6N2P

详细说明

Sigma Aldrich - 23953

Application
结晶的、不吸湿的新型肽偶联试剂。