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

• ChemBase ID: 101656
• Molecular Formular: C13H19BN2O4
• Molecular Mass: 278.11196
• Monoisotopic Mass: 278.1437875
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cnc(NC(=O)OC)cc1
• Canonical SMILES: COC(=O)Nc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)9-6-7-10(15-8-9)16-11(17)18-5/h6-8H,1-5H3,(H,15,16,17)
• InChIKey: QDYHEIDRTYYVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
• IUPAC Traditional name: methyl N-[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
• Synonyms: 2-methoxycarbonylaminopyridine-5-boronic acid, pinacol ester

Database IDs

• CAS Number: 1073372-02-7
• MDL Number: MFCD09027078
• PubChem SID: 162087135
• PubChem CID: 17750255

CALCULATED PROPERTIES

• Acid pKa: 12.753112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2375124
• LogD (pH = 7.4): 3.2378933
• Log P: 3.2379
• Molar Refractivity: 70.3563 cm^3
• Polarizability: 28.704712 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%