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

• ChemBase ID: 32593
• Molecular Formular: C12H21BN2O4
• Molecular Mass: 268.11714
• Monoisotopic Mass: 268.15943756
• SMILES: c1(nc(c(cn1)B(O)O)OC(C)(C)C)OC(C)(C)C
• Canonical SMILES: OB(c1cnc(nc1OC(C)(C)C)OC(C)(C)C)O
• InChI: InChI=1S/C12H21BN2O4/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
• InChIKey: SOJAZSRAXNFWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4-bis(tert-butoxy)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2,4-bis(tert-butoxy)pyrimidin-5-ylboronic acid
• Synonyms: 2,4-Di(tert-butoxy)pyrimidine-5-boronic acid; 2,4-DITERT-BUTOXYPYRIMIDIN-5-YLBORONIC ACID; 2,4-di(tert-butoxy)pyrimidin-5-ylboronic acid hydrate

Database IDs

• CAS Number: 306935-93-3; 109299-79-8
• MDL Number: MFCD01318980
• PubChem SID: 160995900
• PubChem CID: 2735950

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
• TSCA Listed: false

Product Information

• Purity: 97%; 98%