2-(propan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

• ChemBase ID: 802059
• Molecular Formular: C13H21BN2O2
• Molecular Mass: 248.12904
• Monoisotopic Mass: 248.16960832
• SMILES: CC1(C)OB(OC1(C)C)c1ccnc(n1)C(C)C
• Canonical SMILES: CC(c1nccc(n1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C13H21BN2O2/c1-9(2)11-15-8-7-10(16-11)14-17-12(3,4)13(5,6)18-14/h7-9H,1-6H3
• InChIKey: MTDLVQRXFQWQPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 2-(ISO-PROPYL)PYRIMIDINE-4-BORONIC ACID PINACOL ESTER

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5795984
• LogD (pH = 7.4): 4.5796
• Log P: 4.5796
• Molar Refractivity: 66.5167 cm^3
• Polarizability: 27.664392 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%