(1E)-1-{[(2-oxo-1,2-dihydropyridin-1-yl)oxy](pyrrolidin-1-yl)methylidene}-1λ5-pyrrolidin-1-ylium; hexafluoro-λ5-phosphanuide

• ChemBase编号: 138478
• 分子式: C14H20F6N3O2P
• 平均质量: 407.2916802
• 单一同位素质量: 407.11973285
• SMILES: c1ccn(c(=O)c1)OC(=[N+]1CCCC1)N1CCCC1.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.O=c1ccccn1OC(=[N+]1CCCC1)N1CCCC1
• InChI: InChI=1S/C14H20N3O2.F6P/c18-13-7-1-2-12-17(13)19-14(15-8-3-4-9-15)16-10-5-6-11-16;1-7(2,3,4,5)6/h1-2,7,12H,3-6,8-11H2;/q+1;-1
• InChIKey: ORMFMQJJQCAMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1E)-1-{[(2-oxo-1,2-dihydropyridin-1-yl)oxy](pyrrolidin-1-yl)methylidene}-1λ^5-pyrrolidin-1-ylium; hexafluoro-λ^5-phosphanuide
• IUPAC传统名: (1E)-1-{[(2-oxopyridin-1-yl)oxy](pyrrolidin-1-yl)methylidene}-1λ^5-pyrrolidin-1-ylium hexafluorophosphate
• 别名: (1,2-二氢-2-氧代-1-吡啶氧基)二吡咯烷碳鎓六氟磷酸盐; N,N,N′,N′-双(四亚甲基)-O-(1,2-二氢-2-氧代-1-吡啶基)脲六氟磷酸盐; O-(1,2-二氢-2-氧代-1-吡啶基)-N,N,N′,N′-双(四亚甲基)脲六氟磷酸盐; (1,2-Dihydro-2-oxo-1-pyridyloxy)dipyrrolidinocarbenium hexafluorophosphate; N,N,N′,N′-Bis(tetramethylene)-O-(1,2-dihydro-2-oxo-1-pyridyl)uronium hexafluorophosphate; O-(1,2-Dihydro-2-oxo-1-pyridyl)-N,N,N′,N′-bis(tetramethylene)uronium hexafluorophosphate

登记号

• CAS号: 177966-55-1
• MDL号: MFCD00192044
• PubChem SID: 162232733
• PubChem CID: 21263336

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.048754
• LogD (pH = 7.4): -2.048754
• Log P: -2.048754
• 摩尔折射率: 85.9769 cm^3
• 极化性: 27.909956 Å^3
• 极化表面积: 35.79 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: 127-129 °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

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C14H20F6N3O2P