[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 298981
• Molecular Formular: C13H17BClNO3
• Molecular Mass: 281.54298
• Monoisotopic Mass: 281.09900149
• SMILES: B(c1ccc(c(c1)Cl)C(=O)N1CCCCC1C)(O)O
• Canonical SMILES: CC1CCCCN1C(=O)c1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C13H17BClNO3/c1-9-4-2-3-7-16(9)13(17)11-6-5-10(14(18)19)8-12(11)15/h5-6,8-9,18-19H,2-4,7H2,1H3
• InChIKey: FWAPMCYSTDCXBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-4-(2-methylpiperidine-1-carbonyl)phenylboronic acid
• Synonyms: 3-Chloro-4-(2-methyl-1-piperidinylcarbonyl)phenylboronic acid; 3-Chloro-4-(2-methyl-1-piperidinylcarbonyl)benzeneboronic acid; 3-氯-4-(2-甲基-1-哌啶基甲酰基)苯硼酸

Database IDs

• MDL Number: MFCD20265380
• PubChem SID: 180684512
• PubChem CID: 73996040

CALCULATED PROPERTIES

• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.516178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.436484
• LogD (pH = 7.4): 2.4050415
• Log P: 2.4369
• Molar Refractivity: 70.8409 cm^3
• Polarizability: 28.598763 Å^3

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%