(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 ID: 142852
• Molecular Formular: C26H26BF4N3O
• Molecular Mass: 483.3087528
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 Traditional name: (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
• Synonyms: (5R,6S)-2-Mesityl-5,6-diphenyl-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-ium tetrafluoroborate

Database IDs

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.699603
• LogD (pH = 7.4): 3.699603
• Log P: 3.699603
• Molar Refractivity: 120.5261 cm^3
• Polarizability: 46.685566 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-193 °C

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 708542

Packaging
100, 500 mg in glass bottle