{7-methylimidazo[1,2-a]pyridin-6-yl}boronic acid

• ChemBase ID: 75831
• Molecular Formular: C8H9BN2O2
• Molecular Mass: 175.98026
• Monoisotopic Mass: 176.07570794
• SMILES: n12ccnc1cc(C)c(c2)B(O)O
• Canonical SMILES: OB(c1cn2ccnc2cc1C)O
• InChI: InChI=1S/C8H9BN2O2/c1-6-4-8-10-2-3-11(8)5-7(6)9(12)13/h2-5,12-13H,1H3
• InChIKey: OXZNXDWFAPHHTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7-methylimidazo[1,2-a]pyridin-6-yl}boronic acid
• IUPAC Traditional name: 7-methylimidazo[1,2-a]pyridin-6-ylboronic acid
• Synonyms: 6-Borono-7-methylimidazo[1,2-a]pyridine; 7-Methylimidazo[1,2-a]pyridine-6-boronic acid

Database IDs

• CAS Number: 957062-57-6
• MDL Number: MFCD09800890
• PubChem SID: 162040749
• PubChem CID: 44118794

CALCULATED PROPERTIES

• Acid pKa: 8.689117
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51811963
• LogD (pH = 7.4): 1.0597941
• Log P: 1.1007
• Molar Refractivity: 45.5231 cm^3
• Polarizability: 18.265182 Å^3
• Polar Surface Area: 57.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-182°C

Safety Information

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