[3-chloro-2-(morpholin-4-yl)pyridin-4-yl]boronic acid

• ChemBase ID: 90570
• Molecular Formular: C9H12BClN2O3
• Molecular Mass: 242.46718
• Monoisotopic Mass: 242.06295033
• SMILES: n1c(c(c(cc1)B(O)O)Cl)N1CCOCC1
• Canonical SMILES: OB(c1ccnc(c1Cl)N1CCOCC1)O
• InChI: InChI=1S/C9H12BClN2O3/c11-8-7(10(14)15)1-2-12-9(8)13-3-5-16-6-4-13/h1-2,14-15H,3-6H2
• InChIKey: NCQGXSBDQBKPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-2-(morpholin-4-yl)pyridin-4-yl]boronic acid
• IUPAC Traditional name: 3-chloro-2-(morpholin-4-yl)pyridin-4-ylboronic acid
• Synonyms: 4-(4-Borono-3-chloropyridin-2-yl)morpholine; 3-Chloro-2-(morpholin-4-yl)pyridine-4-boronic acid 97%

Database IDs

• MDL Number: MFCD09258746
• PubChem SID: 162077367
• PubChem CID: 44119659

CALCULATED PROPERTIES

• Acid pKa: 8.264535
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4652262
• LogD (pH = 7.4): 1.4109589
• Log P: 1.4663
• Molar Refractivity: 57.068 cm^3
• Polarizability: 23.088299 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-125°C

Safety Information

• Storage Warning: Irritant/Keep Cold