[2,4-bis(tert-butoxy)pyrimidin-5-yl]boronic acid hydrate

• ChemBase ID: 91906
• Molecular Formular: C12H23BN2O5
• Molecular Mass: 286.13242
• Monoisotopic Mass: 286.17000225
• SMILES: n1c(nc(c(c1)B(O)O)OC(C)(C)C)OC(C)(C)C.O
• Canonical SMILES: OB(c1cnc(nc1OC(C)(C)C)OC(C)(C)C)O.O
• InChI: InChI=1S/C12H21BN2O4.H2O/c1-11(2,3)18-9-8(13(16)17)7-14-10(15-9)19-12(4,5)6;/h7,16-17H,1-6H3;1H2
• InChIKey: WNNMPLYQLSDLPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4-bis(tert-butoxy)pyrimidin-5-yl]boronic acid hydrate
• IUPAC Traditional name: 2,4-bis(tert-butoxy)pyrimidin-5-ylboronic acid hydrate
• Synonyms: 2,4-Di-(tert-butoxy)pyrimidine-5-boronic acid hydrate 97%

Database IDs

• MDL Number: MFCD02180675
• PubChem SID: 162078604
• PubChem CID: 2735949

CALCULATED PROPERTIES

• Acid pKa: 7.8810062
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0458875
• LogD (pH = 7.4): 1.924206
• Log P: 2.0477
• Molar Refractivity: 68.0649 cm^3
• Polarizability: 27.874964 Å^3
• Polar Surface Area: 84.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant