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

• ChemBase ID: 298509
• Molecular Formular: C13H17BFNO3
• Molecular Mass: 265.0883832
• Monoisotopic Mass: 265.12855203
• SMILES: B(c1ccc(c(c1)F)C(=O)N1CCCC(C1)C)(O)O
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C13H17BFNO3/c1-9-3-2-6-16(8-9)13(17)11-5-4-10(14(18)19)7-12(11)15/h4-5,7,9,18-19H,2-3,6,8H2,1H3
• InChIKey: UYKCMYLBLGDYES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20265184
• PubChem SID: 180684040
• PubChem CID: 73995646

CALCULATED PROPERTIES

• Acid pKa: 8.465995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0476332
• LogD (pH = 7.4): 2.0124943
• Log P: 2.0481
• Molar Refractivity: 66.3053 cm^3
• Polarizability: 26.392994 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%