potassium trifluoro[4-(4-methylpiperazine-1-carbonyl)phenyl]boranuide

• ChemBase ID: 297914
• Molecular Formular: C12H15BF3KN2O
• Molecular Mass: 310.1648096
• Monoisotopic Mass: 310.08665985
• SMILES: [B-](c1ccc(cc1)C(=O)N1CCN(CC1)C)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)C(=O)N1CCN(CC1)C)(F)F.[K+]
• InChI: InChI=1S/C12H15BF3N2O.K/c1-17-6-8-18(9-7-17)12(19)10-2-4-11(5-3-10)13(14,15)16;/h2-5H,6-9H2,1H3;/q-1;+1
• InChIKey: BXFXYSUFHJHCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[4-(4-methylpiperazine-1-carbonyl)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[4-(4-methylpiperazine-1-carbonyl)phenyl]boranuide
• Synonyms: Potassium 4-(4-methyl-1-piperazinylcarbonyl)phenyltrifluoroborate; 4-(4-甲基-1-哌嗪基羰基)苯基三氟硼酸钾

Database IDs

• MDL Number: MFCD16293901
• PubChem SID: 180683445
• PubChem CID: 73995277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3485915
• LogD (pH = 7.4): 0.95367354
• Log P: 1.0751
• Molar Refractivity: 64.9001 cm^3
• Polarizability: 24.714327 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%