1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine-3-carbaldehyde

• ChemBase ID: 65891
• Molecular Formular: C18H24BN3O4
• Molecular Mass: 357.21186
• Monoisotopic Mass: 357.18598666
• SMILES: c1(cnc2c(c1)c(nn2C1OCCCC1)C=O)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=Cc1nn(c2c1cc(cn2)B1OC(C(O1)(C)C)(C)C)C1CCCCO1
• InChI: InChI=1S/C18H24BN3O4/c1-17(2)18(3,4)26-19(25-17)12-9-13-14(11-23)21-22(16(13)20-10-12)15-7-5-6-8-24-15/h9-11,15H,5-8H2,1-4H3
• InChIKey: SGECEHYWAFINCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine-3-carbaldehyde
• IUPAC Traditional name: 1-(oxan-2-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine-3-carbaldehyde
• Synonyms: 1-(Tetrahydro-2H-pyran-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine-3-carbaldehyde

Database IDs

• MDL Number: MFCD21648260
• PubChem SID: 162031630
• PubChem CID: 58377936

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5152996
• LogD (pH = 7.4): 3.5153
• Log P: 3.5153
• Molar Refractivity: 102.9722 cm^3
• Polarizability: 37.84912 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%