2-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino}ethan-1-ol

• ChemBase ID: 291603
• Molecular Formular: C12H20BN3O3
• Molecular Mass: 265.1165
• Monoisotopic Mass: 265.15977192
• SMILES: CC1(C)C(C)(C)OB(c2cnc(NCCO)nc2)O1
• Canonical SMILES: OCCNc1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H20BN3O3/c1-11(2)12(3,4)19-13(18-11)9-7-15-10(16-8-9)14-5-6-17/h7-8,17H,5-6H2,1-4H3,(H,14,15,16)
• InChIKey: QUEIXBFMJFCEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino}ethanol
• Synonyms: 2-((5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)amino)ethanol

Database IDs

• CAS Number: 1218789-34-4
• MDL Number: MFCD12546562
• PubChem SID: 180677134
• PubChem CID: 46739652

CALCULATED PROPERTIES

• Acid pKa: 13.918588
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2781073
• LogD (pH = 7.4): 1.2782974
• Log P: 1.2783
• Molar Refractivity: 68.8095 cm^3
• Polarizability: 27.678724 Å^3
• Polar Surface Area: 76.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%