1-cyano-4-(dimethylamino)pyridin-1-ium trifluoroborane fluoride

• ChemBase ID: 155160
• Molecular Formular: C8H10BF4N3
• Molecular Mass: 234.9897128
• Monoisotopic Mass: 235.09039062
• SMILES: B(F)(F)F.CN(C)c1cc[n+](cc1)C#N.[F-]
• Canonical SMILES: FB(F)F.N#C[n+]1ccc(cc1)N(C)C.[F-]
• InChI: InChI=1S/C8H10N3.BF3.FH/c1-10(2)8-3-5-11(7-9)6-4-8;2-1(3)4;/h3-6H,1-2H3;;1H/q+1;;/p-1
• InChIKey: ONCRRSYBEJHQMM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyano-4-(dimethylamino)pyridin-1-ium trifluoroborane fluoride
• IUPAC Traditional name: 1-cyano-4-(dimethylamino)pyridin-1-ium boron trifluoride fluoride
• Synonyms: CDAP; 1-Cyano-4-dimethylaminopyridinium tetrafluoroborate; 1-氰基-4-二甲氨基吡啶四氟硼酸酯

Database IDs

• CAS Number: 59016-56-7
• MDL Number: MFCD00011998
• Beilstein Number: 5685616
• PubChem SID: 24857137; 24892528; 162249298
• PubChem CID: 16211829

CALCULATED PROPERTIES

• Acid pKa: 18.542086
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.0992358
• LogD (pH = 7.4): -3.0992346
• Log P: -3.0992346
• Molar Refractivity: 45.444 cm^3
• Polarizability: 16.326574 Å^3
• Polar Surface Area: 30.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥97.0% (TLC)
• Grade: purum
• Quality Level: PREMIUM
• Empirical Formula (Hill Notation): C8H10BF4N3

DETAILS

Sigma Aldrich - C2776

Packaging
100, 500 mg in glass bottle
Application
Cyanylation reagent for protein sulfhydryl groups; used to prepare protein-polysaccharide conjugates.1,2 Activating agent for polysaccharide resins and conjugation of lipopolysaccharides while retaining endotoxic activity.3

Sigma Aldrich - 28390

Other Notes
Cyanating agent for covalent attaching ligands to polysaccharide resins. This reagent is particularly stable and non-hazardous1; Water-soluble reagent for cyanating protein sulfhydryl groups2