tert-butyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate

• ChemBase ID: 802831
• Molecular Formular: C16H25BN2O4
• Molecular Mass: 320.1917
• Monoisotopic Mass: 320.19073769
• SMILES: N(C(=O)OC(C)(C)C)c1nccc(c1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H25BN2O4/c1-14(2,3)21-13(20)19-12-10-11(8-9-18-12)17-22-15(4,5)16(6,7)23-17/h8-10H,1-7H3,(H,18,19,20)
• InChIKey: SAAGMIHGVLKZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
• Synonyms: TERT-BUTYL 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-2-YLCARBAMATE

Database IDs

• CAS Number: 1095708-32-9

CALCULATED PROPERTIES

• Acid pKa: 12.859451
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.0716825
• LogD (pH = 7.4): 4.071698
• Log P: 4.0717
• Molar Refractivity: 84.1619 cm^3
• Polarizability: 34.213306 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%