boron(3+) ion 1H-1,2,3-benzotriazol-1-yl[bis(dimethylamino)methylidene]oxidanium tetrafluoride

• ChemBase ID: 286706
• Molecular Formular: C11H19BF4N5O
• Molecular Mass: 324.1060728
• Monoisotopic Mass: 324.16187853
• SMILES: [F-].[O+](=C(N(C)C)N(C)C)n1nnc2ccccc12.[BH3+3].[F-].[F-].[F-]
• Canonical SMILES: CN(C(=[O+]n1nnc2c1cccc2)N(C)C)C.[BH3+3].[F-].[F-].[F-].[F-]
• InChI: InChI=1S/C11H16N5O.B.4FH/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;;;;;/h5-8H,1-4H3;;4*1H/q+1;+3;;;;/p-4
• InChIKey: SHGLJDNRZIDILW-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: boron(3+) ion 1H-1,2,3-benzotriazol-1-yl[bis(dimethylamino)methylidene]oxidanium tetrafluoride
• IUPAC Traditional name: boron(3+) ion 1,2,3-benzotriazol-1-yl[bis(dimethylamino)methylidene]oxidanium tetrafluoride
• Synonyms: 2-(1H-Benzo[d][1,2,3]triazol-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate

Database IDs

• CAS Number: 125700-67-6
• MDL Number: MFCD00077413
• PubChem SID: 180672237
• PubChem CID: 0

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.47793543
• LogD (pH = 7.4): -0.4779354
• Log P: -0.4779354
• Molar Refractivity: 87.9788 cm^3
• Polarizability: 25.811207 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%