dimethyl(3-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]oxy}propyl)amine

• ChemBase ID: 287195
• Molecular Formular: C16H27BN2O3
• Molecular Mass: 306.20818
• Monoisotopic Mass: 306.21147313
• SMILES: CC1(C)C(C)(C)OB(c2cnc(OCCCN(C)C)cc2)O1
• Canonical SMILES: CN(CCCOc1ccc(cn1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C16H27BN2O3/c1-15(2)16(3,4)22-17(21-15)13-8-9-14(18-12-13)20-11-7-10-19(5)6/h8-9,12H,7,10-11H2,1-6H3
• InChIKey: QWJUJXPYTLOKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 918643-56-8
• MDL Number: MFCD06797989
• PubChem SID: 180672726
• PubChem CID: 17998906

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.42160174
• LogD (pH = 7.4): 1.207615
• Log P: 3.0656
• Molar Refractivity: 83.2174 cm^3
• Polarizability: 34.516163 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%