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

• ChemBase ID: 91788
• Molecular Formular: C18H17BN2O4
• Molecular Mass: 336.14958
• Monoisotopic Mass: 336.12813743
• SMILES: n1c(nc(c(c1)B(O)O)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: OB(c1cnc(nc1OCc1ccccc1)OCc1ccccc1)O
• InChI: InChI=1S/C18H17BN2O4/c22-19(23)16-11-20-18(25-13-15-9-5-2-6-10-15)21-17(16)24-12-14-7-3-1-4-8-14/h1-11,22-23H,12-13H2
• InChIKey: HVVGEQHZGHNHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,4-bis(benzyloxy)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2,4-bis(benzyloxy)pyrimidin-5-ylboronic acid
• Synonyms: 2,4-Dibenzyluracil-5-boronic acid; 2,4-Bis(benzyloxy)pyrimidine-5-boronic acid; 2,4-Dibenzyloxypyrimidine-5-boronic acid; 2,4-联苄氧基嘧啶-5-硼酸

Database IDs

• CAS Number: 70523-24-9
• MDL Number: MFCD01318938
• PubChem SID: 162078487
• PubChem CID: 2735514

CALCULATED PROPERTIES

• Acid pKa: 7.882795
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.9314938
• LogD (pH = 7.4): 3.8102489
• Log P: 3.9333
• Molar Refractivity: 89.6789 cm^3
• Polarizability: 35.976704 Å^3
• Polar Surface Area: 84.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%