[3-fluoro-4-(4-methylpiperidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 298642
• Molecular Formular: C13H17BFNO3
• Molecular Mass: 265.0883832
• Monoisotopic Mass: 265.12855203
• SMILES: B(c1ccc(c(c1)F)C(=O)N1CCC(CC1)C)(O)O
• Canonical SMILES: CC1CCN(CC1)C(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C13H17BFNO3/c1-9-4-6-16(7-5-9)13(17)11-3-2-10(14(18)19)8-12(11)15/h2-3,8-9,18-19H,4-7H2,1H3
• InChIKey: NTDBICSBLSVBSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-fluoro-4-(4-methylpiperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-fluoro-4-(4-methylpiperidine-1-carbonyl)phenylboronic acid
• Synonyms: 3-Fluoro-4-(4-methyl-1-piperidinylcarbonyl)phenylboronic acid; 3-Fluoro-4-(4-methyl-1-piperidinylcarbonyl)benzeneboronic acid; 3-氟-4-(4-甲基-1-哌啶基甲酰基)苯硼酸

Database IDs

• MDL Number: MFCD20265245
• PubChem SID: 180684173
• PubChem CID: 73995758

CALCULATED PROPERTIES

• Acid pKa: 8.466032
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9753332
• LogD (pH = 7.4): 1.9401971
• Log P: 1.9758
• Molar Refractivity: 66.3823 cm^3
• Polarizability: 26.392996 Å^3
• Polar Surface Area: 60.77 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: 26-37-60
• 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: 97%