potassium trifluoro[4-(4-methylpiperazin-1-yl)phenyl]boranuide

• ChemBase ID: 297911
• Molecular Formular: C11H15BF3KN2
• Molecular Mass: 282.1547096
• Monoisotopic Mass: 282.09174523
• SMILES: [B-](c1ccc(cc1)N1CCN(CC1)C)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1ccc(cc1)N1CCN(CC1)C)(F)F.[K+]
• InChI: InChI=1S/C11H15BF3N2.K/c1-16-6-8-17(9-7-16)11-4-2-10(3-5-11)12(13,14)15;/h2-5H,6-9H2,1H3;/q-1;+1
• InChIKey: VGVCQMVGOAZLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium trifluoro[4-(4-methylpiperazin-1-yl)phenyl]boranuide
• IUPAC Traditional name: potassium trifluoro[4-(4-methylpiperazin-1-yl)phenyl]boranuide
• Synonyms: Potassium 4-(1-methy-4-piperazinyl)phenyltrifluoroborate; 4-(1-甲基-4-哌嗪基)苯基三氟硼酸钾

Database IDs

• MDL Number: MFCD16294522
• PubChem SID: 180683442
• PubChem CID: 73995271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2640145
• LogD (pH = 7.4): 1.5164754
• Log P: 2.1954
• Molar Refractivity: 60.4569 cm^3
• Polarizability: 22.949707 Å^3
• Polar Surface Area: 6.48 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%