[3-chloro-5-(piperidine-1-carbonyl)phenyl]boronic acid

• ChemBase ID: 75667
• Molecular Formular: C12H15BClNO3
• Molecular Mass: 267.5164
• Monoisotopic Mass: 267.08335143
• SMILES: Clc1cc(cc(c1)C(=O)N1CCCCC1)B(O)O
• Canonical SMILES: Clc1cc(cc(c1)B(O)O)C(=O)N1CCCCC1
• InChI: InChI=1S/C12H15BClNO3/c14-11-7-9(6-10(8-11)13(17)18)12(16)15-4-2-1-3-5-15/h6-8,17-18H,1-5H2
• InChIKey: YDTRQMGRXMDOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(piperidine-1-carbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-chloro-5-(piperidine-1-carbonyl)phenylboronic acid
• Synonyms: (3-Chloro-5-(piperidine-1-carbonyl)phenyl)boronic acid; 3-Chloro-5-(piperidin-1-ylcarbonyl)benzeneboronic acid

Database IDs

• CAS Number: 957120-47-7
• MDL Number: MFCD09800859
• PubChem SID: 162040585
• PubChem CID: 44118790

CALCULATED PROPERTIES

• Acid pKa: 8.504947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0233731
• LogD (pH = 7.4): 1.991138
• Log P: 2.0238
• Molar Refractivity: 66.4221 cm^3
• Polarizability: 26.749622 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-145°C

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 95+%