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

• ChemBase ID: 290868
• Molecular Formular: C13H17BN2O2
• Molecular Mass: 244.09728
• Monoisotopic Mass: 244.13830819
• SMILES: N#Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C
• Canonical SMILES: N#Cc1ncc(cc1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H17BN2O2/c1-9-6-10(8-16-11(9)7-15)14-17-12(2,3)13(4,5)18-14/h6,8H,1-5H3
• InChIKey: HQSMPPQBXULOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
• Synonyms: 3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile

Database IDs

• CAS Number: 1150561-70-8
• PubChem SID: 180676399
• PubChem CID: 46739526

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.269797
• LogD (pH = 7.4): 3.2698
• Log P: 3.2698
• Molar Refractivity: 63.947 cm^3
• Polarizability: 26.704603 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%