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

• ChemBase ID: 796585
• Molecular Formular: C13H19BN2O2
• Molecular Mass: 246.11316
• Monoisotopic Mass: 246.15395826
• SMILES: c1(c(ncnc1)C1CC1)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncnc1C1CC1
• InChI: InChI=1S/C13H19BN2O2/c1-12(2)13(3,4)18-14(17-12)10-7-15-8-16-11(10)9-5-6-9/h7-9H,5-6H2,1-4H3
• InChIKey: JJBWAVLXAXEDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 4-cyclopropyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 4-Cyclopropyl-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)pyriMidine

Database IDs

• CAS Number: 1375303-49-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6243823
• LogD (pH = 7.4): 2.6243997
• Log P: 2.6244
• Molar Refractivity: 64.3681 cm^3
• Polarizability: 26.930986 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%