2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 288006
• Molecular Formular: C13H17BN2O3
• Molecular Mass: 260.09668
• Monoisotopic Mass: 260.13322281
• SMILES: N#Cc1c(OC)ncc(B2OC(C)(C)C(C)(C)O2)c1
• Canonical SMILES: N#Cc1cc(cnc1OC)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BN2O3/c1-12(2)13(3,4)19-14(18-12)10-6-9(7-15)11(17-5)16-8-10/h6,8H,1-5H3
• InChIKey: JIDHBYJKXYDCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinonitrile

Database IDs

• CAS Number: 1073354-05-8
• MDL Number: MFCD11504968
• PubChem SID: 180673537
• PubChem CID: 46739136

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8494
• LogD (pH = 7.4): 2.8494
• Log P: 2.8494
• Molar Refractivity: 66.0545 cm^3
• Polarizability: 27.467283 Å^3
• Polar Surface Area: 64.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%