hexafluoro-λ5-phosphanuide ethyl cyano({[(dimethylamino)(dimethyliminiumyl)methoxy]imino})formate

• ChemBase编号: 158003
• 分子式: C10H17F6N4O3P
• 平均质量: 386.2311602
• 单一同位素质量: 386.09424637
• SMILES: CCOC(=O)/C(=N/OC(=[N+](C)C)N(C)C)/C#N.F[P-](F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.CCOC(=O)/C(=N/OC(=[N+](C)C)N(C)C)/C#N
• InChI: InChI=1S/C10H17N4O3.F6P/c1-6-16-9(15)8(7-11)12-17-10(13(2)3)14(4)5;1-7(2,3,4,5)6/h6H2,1-5H3;/q+1;-1
• InChIKey: RKTBAMPZUATMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: hexafluoro-λ^5-phosphanuide ethyl cyano({[(dimethylamino)(dimethyliminiumyl)methoxy]imino})formate
• IUPAC传统名: ethyl cyano({[(dimethylamino)(dimethyliminio)methoxy]imino})formate hexafluorophosphate
• 别名: O-[(乙氧羰基)氰基亚甲基氨基]-N,N,N′,N′-四甲基脲六氟磷酸酯; 6-Cyano-N,N,2-trimethyl-7-oxo-4,8-dioxa-2,5-diazadec-5-en-3-aminium hexafluorophosphate; HOTU; O-[(Ethoxycarbonyl)cyanomethylenamino]-N,N,N′,N′-tetramethyluronium hexafluorophosphate

登记号

• MDL号: MFCD01862832
• PubChem SID: 24845324; 162252139
• PubChem CID: 16211030

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8784304
• LogD (pH = 7.4): -1.8784304
• Log P: -1.8784304
• 摩尔折射率: 73.1883 cm^3
• 极化性: 23.429152 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 128-131 °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: 26-36
• 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: ≥97.0% (HPCE)
• Empirical Formula (Hill Notation): C10H17F6N4O3P

详细说明

Sigma Aldrich - 02576

Application
Reagent for peptide coupling1,2,3Derivatization for use in peptide synthesis4