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

• ChemBase ID: 806276
• Molecular Formular: C14H22BN3O2
• Molecular Mass: 275.15438
• Monoisotopic Mass: 275.18050736
• SMILES: CC1(C)OB(OC1(C)C)c1cnc(nc1)N1CCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C14H22BN3O2/c1-13(2)14(3,4)20-15(19-13)11-9-16-12(17-10-11)18-7-5-6-8-18/h9-10H,5-8H2,1-4H3
• InChIKey: CGSCNCRVBHIXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 2-(PYRROLIDIN-1-YL)PYRIMIDINE-5-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1015242-07-5

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0373707
• LogD (pH = 7.4): 3.0374985
• Log P: 3.0375
• Molar Refractivity: 74.293 cm^3
• Polarizability: 29.991898 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%