(6-ethyl-1,6-dihydropyrimidin-5-yl)boronic acid

• ChemBase ID: 290346
• Molecular Formular: C6H11BN2O2
• Molecular Mass: 153.97474
• Monoisotopic Mass: 154.091358
• SMILES: CCC1C(=CN=CN1)B(O)O
• Canonical SMILES: CCC1NC=NC=C1B(O)O
• InChI: InChI=1S/C6H11BN2O2/c1-2-6-5(7(10)11)3-8-4-9-6/h3-4,6,10-11H,2H2,1H3,(H,8,9)
• InChIKey: CRLDQXMLQOKGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-ethyl-1,6-dihydropyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 4-ethyl-3,4-dihydropyrimidin-5-ylboronic acid
• Synonyms: (6-Ethyl-1,6-dihydropyrimidin-5-yl)boronic acid

Database IDs

• CAS Number: 1217500-51-0
• PubChem SID: 180675877
• PubChem CID: 53216262

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7422187
• LogD (pH = 7.4): -1.8888007
• Log P: -0.2056
• Molar Refractivity: 38.1047 cm^3
• Polarizability: 15.913062 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%