potassium trifluoro(1-methyl-1H-pyrazol-4-yl)boranuide

• ChemBase ID: 234921
• Molecular Formular: C4H5BF3KN2
• Molecular Mass: 188.0004096
• Monoisotopic Mass: 188.01349491
• SMILES: c1([B-](F)(F)F)cn(nc1)C.[K+]
• Canonical SMILES: Cn1ncc(c1)[B-](F)(F)F.[K+]
• InChI: InChI=1S/C4H5BF3N2.K/c1-10-3-4(2-9-10)5(6,7)8;/h2-3H,1H3;/q-1;+1
• InChIKey: OATDUWDEQHZFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro(1-methyl-1H-pyrazol-4-yl)boranuide
• IUPAC Traditional name: potassium trifluoro(1-methylpyrazol-4-yl)boranuide
• Synonyms: potassium trifluoro(1-methyl-1H-pyrazol-4-yl)boranuide

Database IDs

• MDL Number: MFCD09992927
• PubChem SID: 164290831
• PubChem CID: 63677214

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.4035105
• LogD (pH = 7.4): 0.40359887
• Log P: 0.4036
• Molar Refractivity: 38.8816 cm^3
• Polarizability: 10.704791 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): -0.89

Product Information

• Purity: 95%