potassium (1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)trifluoroboranuide

• ChemBase ID: 97999
• Molecular Formular: C6H7BF3KN2O2
• Molecular Mass: 246.0364896
• Monoisotopic Mass: 246.01897421
• SMILES: n1(c(=O)n(C)cc(c1=O)[B-](F)(F)F)C.[K+]
• Canonical SMILES: O=c1n(C)c(=O)n(cc1[B-](F)(F)F)C.[K+]
• InChI: InChI=1S/C6H7BF3N2O2.K/c1-11-3-4(7(8,9)10)5(13)12(2)6(11)14;/h3H,1-2H3;/q-1;+1
• InChIKey: ZHOBXMTYGILESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)trifluoroboranuide
• IUPAC Traditional name: potassium ion (1,3-dimethyl-2,4-dioxopyrimidin-5-yl)trifluoroboranuide
• Synonyms: Potassium 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-trifluoroborate; Potassium 1,3-dimethyluracil-5-trifluoroborate

Database IDs

• CAS Number: 1150654-77-5
• PubChem SID: 162084473
• PubChem CID: 46739280

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3607
• LogD (pH = 7.4): 0.3607
• Log P: 0.3607
• Molar Refractivity: 39.6694 cm^3
• Polarizability: 15.178776 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold