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

• ChemBase ID: 796753
• Molecular Formular: C13H19BN2O4
• Molecular Mass: 278.11196
• Monoisotopic Mass: 278.1437875
• SMILES: O(C(=O)c1cc(cnc1N)B1OC(C(O1)(C)C)(C)C)C
• Canonical SMILES: COC(=O)c1cc(cnc1N)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)8-6-9(11(17)18-5)10(15)16-7-8/h6-7H,1-5H3,(H2,15,16)
• InChIKey: CCGFBYOYKYWINY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• Synonyms: Methyl 2-aMino-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)nicotinate

Database IDs

• CAS Number: 947249-44-7

CALCULATED PROPERTIES

• Acid pKa: 17.299078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2893727
• LogD (pH = 7.4): 3.301345
• Log P: 3.3015
• Molar Refractivity: 70.5954 cm^3
• Polarizability: 28.693995 Å^3
• Polar Surface Area: 83.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%