3-(tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine

• ChemBase ID: 180349
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: c12ccccn1c(cn2)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc2n1cccc2
• InChI: InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)10-9-15-11-7-5-6-8-16(10)11/h5-9H,1-4H3
• InChIKey: STTXSARKMPZOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine
• Synonyms: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)H-imidazo[1,2-a]pyridine

Database IDs

• CAS Number: 942070-78-2
• PubChem SID: 164236259
• PubChem CID: 25000396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6537104
• LogD (pH = 7.4): 2.8338602
• Log P: 2.8368
• Molar Refractivity: 64.8448 cm^3
• Polarizability: 26.964691 Å^3
• Polar Surface Area: 35.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true