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

• ChemBase ID: 292181
• Molecular Formular: C13H17BN4O2
• Molecular Mass: 272.11068
• Monoisotopic Mass: 272.1444562
• SMILES: CC1(C)C(C)(C)OB(c2cnc(n3ccnc3)nc2)O1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc(nc1)n1cncc1
• InChI: InChI=1S/C13H17BN4O2/c1-12(2)13(3,4)20-14(19-12)10-7-16-11(17-8-10)18-6-5-15-9-18/h5-9H,1-4H3
• InChIKey: BCWMEGZPVCVYPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• IUPAC Traditional name: 2-(imidazol-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• Synonyms: 2-(1H-Imidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

Database IDs

• CAS Number: 1160790-26-0
• MDL Number: MFCD11878350
• PubChem SID: 180677712
• PubChem CID: 49758776

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1383481
• LogD (pH = 7.4): 1.6419569
• Log P: 1.6618
• Molar Refractivity: 80.2718 cm^3
• Polarizability: 28.649897 Å^3
• Polar Surface Area: 62.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%