N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]acetamide

• ChemBase ID: 288010
• Molecular Formular: C13H19BN2O3
• Molecular Mass: 262.11256
• Monoisotopic Mass: 262.14887288
• SMILES: CC(=O)Nc1cc(cnc1)B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: CC(=O)Nc1cncc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O3/c1-9(17)16-11-6-10(7-15-8-11)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H,16,17)
• InChIKey: ADPVUZOCOXRLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]acetamide
• IUPAC Traditional name: N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]acetamide
• Synonyms: N-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)acetamide

Database IDs

• CAS Number: 1201645-46-6
• MDL Number: MFCD11878288
• PubChem SID: 180673541
• PubChem CID: 57415705

CALCULATED PROPERTIES

• Acid pKa: 12.733895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9123987
• LogD (pH = 7.4): 1.9139779
• Log P: 1.914
• Molar Refractivity: 68.4192 cm^3
• Polarizability: 27.988998 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%