3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}propan-1-amine

• ChemBase ID: 797170
• Molecular Formular: C14H23BN2O3
• Molecular Mass: 278.15502
• Monoisotopic Mass: 278.18017301
• SMILES: C(CCOc1nccc(c1)B1OC(C(O1)(C)C)(C)C)N
• Canonical SMILES: NCCCOc1nccc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-6-8-17-12(10-11)18-9-5-7-16/h6,8,10H,5,7,9,16H2,1-4H3
• InChIKey: FFGFFIMQUATKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}propan-1-amine
• IUPAC Traditional name: 3-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}propan-1-amine
• Synonyms: 3-((4-(4,4,5,5-TetraMethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)oxy)propan-1-aMine

Database IDs

• CAS Number: 1346697-30-0

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.107233
• LogD (pH = 7.4): -0.19169377
• Log P: 2.2959
• Molar Refractivity: 73.1481 cm^3
• Polarizability: 30.83383 Å^3
• Polar Surface Area: 66.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%