2-(pyrrolidin-1-yl)-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine

• ChemBase ID: 800733
• Molecular Formular: C15H24BN3O2
• Molecular Mass: 289.18096
• Monoisotopic Mass: 289.19615742
• SMILES: O1B(OC(C1(C)C)(C)C)Cc1cnc(nc1)N1CCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C15H24BN3O2/c1-14(2)15(3,4)21-16(20-14)9-12-10-17-13(18-11-12)19-7-5-6-8-19/h10-11H,5-9H2,1-4H3
• InChIKey: SFLKDPSVUCPGQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-5-[(tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyrimidine
• Synonyms: 2-[2-(PYRROLIDIN-1-YL)PYRIMIDIN-5-YLMETHYL]-4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLANE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.991728
• LogD (pH = 7.4): 2.9931815
• Log P: 2.9932
• Molar Refractivity: 79.294 cm^3
• Polarizability: 31.844952 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%