(5R,6S)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-5H,6H,8H-7,1,2λ5,4-[1λ5,2,4]triazolo[3,4-c][1,4]oxazin-2-ylium; tetrafluoroboranuide

• ChemBase编号: 142852
• 分子式: C26H26BF4N3O
• 平均质量: 483.3087528
• 单一同位素质量: 483.21050575
• SMILES: [B-](F)(F)(F)F.Cc1cc(c(c(c1)C)[n+]1cn2c(n1)CO[C@H]([C@H]2c1ccccc1)c1ccccc1)C
• Canonical SMILES: F[B-](F)(F)F.Cc1cc(C)c(c(c1)C)[n+]1cn2c(n1)CO[C@H]([C@H]2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H26N3O.BF4/c1-18-14-19(2)24(20(3)15-18)29-17-28-23(27-29)16-30-26(22-12-8-5-9-13-22)25(28)21-10-6-4-7-11-21;2-1(3,4)5/h4-15,17,25-26H,16H2,1-3H3;/q+1;-1/t25-,26+;/m1./s1
• InChIKey: OBABAEBTRZTTCY-QGLFPKSOSA-N

名称和登记号

名称

• IUPAC标准名: (5R,6S)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-5H,6H,8H-7,1,2λ^5,4-[1λ^5,2,4]triazolo[3,4-c][1,4]oxazin-2-ylium; tetrafluoroboranuide
• IUPAC传统名: (5R,6S)-5,6-diphenyl-2-(2,4,6-trimethylphenyl)-5H,6H,8H-7,1,2λ^5,4-[1λ^5,2,4]triazolo[3,4-c][1,4]oxazin-2-ylium tetrafluoroborate
• 别名: (5R,6S)-2-Mesityl-5,6-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium tetrafluoroborate

登记号

• CAS号: 950842-71-4
• PubChem SID: 162237078
• PubChem CID: 23628600

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.699603
• LogD (pH = 7.4): 3.699603
• Log P: 3.699603
• 摩尔折射率: 120.5261 cm^3
• 极化性: 46.685566 Å^3
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 187-193 °C

安全信息

• 德国WGK号: 1
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C26H26BF4N3O

详细说明

Sigma Aldrich - 708542

包装
100, 500 mg in glass bottle