(2-ethoxypyrimidin-5-yl)boronic acid

• ChemBase ID: 64242
• Molecular Formular: C6H9BN2O3
• Molecular Mass: 167.95826
• Monoisotopic Mass: 168.07062256
• SMILES: c1(B(O)O)cnc(nc1)OCC
• Canonical SMILES: CCOc1ncc(cn1)B(O)O
• InChI: InChI=1S/C6H9BN2O3/c1-2-12-6-8-3-5(4-9-6)7(10)11/h3-4,10-11H,2H2,1H3
• InChIKey: VTPBKJXRYUDPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethoxypyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-ethoxypyrimidin-5-ylboronic acid
• Synonyms: 2-Ethoxypyrimidine-5-boronic acid

Database IDs

• CAS Number: 1003043-55-7
• MDL Number: MFCD07375134
• PubChem SID: 162029981
• PubChem CID: 16427142

CALCULATED PROPERTIES

• Acid pKa: 8.199064
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.27583653
• LogD (pH = 7.4): 0.21299085
• Log P: 0.2767
• Molar Refractivity: 38.4256 cm^3
• Polarizability: 16.172937 Å^3
• Polar Surface Area: 75.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%; 99%