2-methoxy-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine

• ChemBase ID: 800739
• Molecular Formular: C12H19BN2O3
• Molecular Mass: 250.10186
• Monoisotopic Mass: 250.14887288
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1ccnc(n1)OC
• Canonical SMILES: COc1nccc(n1)CB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BN2O3/c1-11(2)12(3,4)18-13(17-11)8-9-6-7-14-10(15-9)16-5/h6-7H,8H2,1-5H3
• InChIKey: OTSZBROQHLPVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• IUPAC Traditional name: 2-methoxy-4-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• Synonyms: 2-[(2-METHOXYPYRIMIDIN-4-YL)METHYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4299927
• LogD (pH = 7.4): 2.4299998
• Log P: 2.43
• Molar Refractivity: 63.0994 cm^3
• Polarizability: 26.604198 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%