[(dimethylamino)[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)oxy]methylidene]dimethylazanium; tetrafluoroboranuide

• ChemBase编号: 152006
• 分子式: C12H16BF4N5O2
• 平均质量: 349.0923528
• 单一同位素质量: 349.13331806
• SMILES: [B-](F)(F)(F)F.CN(C)C(=[N+](C)C)On1c(=O)c2ccccc2nn1
• Canonical SMILES: F[B-](F)(F)F.CN(C(=[N+](C)C)On1nnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C12H16N5O2.BF4/c1-15(2)12(16(3)4)19-17-11(18)9-7-5-6-8-10(9)13-14-17;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
• InChIKey: FOBCPCIJLQTYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethylamino)[(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)oxy]methylidene]dimethylazanium; tetrafluoroboranuide
• IUPAC传统名: [(dimethylamino)[(4-oxo-1,2,3-benzotriazin-3-yl)oxy]methylidene]dimethylazanium tetrafluoroborate
• 别名: O-(4-氧代-1,2,3-苯并三嗪-3(4H)-基)-N,N,N′,N′,-四甲基脲四氟硼酸酯; N,N,N′,N′-四甲基O-(3,4-二氢-4-氧代-1,2,3-苯并三嗪-3-基)四氟硼酸脲; N,N,N′,N′-Tetramethyl-O-(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)uronium tetrafluoroborate; TDBTU; O-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)-N,N,N′,N′,-tetramethyluronium tetrafluoroborate; O-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-N,N,N′,N′-tetramethyluronium tetrafluoroborate

登记号

• CAS号: 125700-69-8
• MDL号: MFCD00077730
• PubChem SID: 162246152; 24863207
• PubChem CID: 10882602

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0882266
• LogD (pH = 7.4): -1.0882266
• Log P: -1.0882266
• 摩尔折射率: 86.0307 cm^3
• 极化性: 26.201859 Å^3
• 极化表面积: 60.51 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

• 溶解度: acetonitrile: soluble0.1 g/mL, clear

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: 37
• 安全公开号: 22-24/25
• 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: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C12H16BF4N5O2

详细说明

Sigma Aldrich - 37345

Other Notes
用于肽合成的偶联剂，在片段组合法中抑制外消旋效果最佳。1
包装
1 g in glass bottle