{2-[(2-methoxyethyl)amino]pyrimidin-5-yl}boronic acid

• ChemBase ID: 807364
• Molecular Formular: C7H12BN3O3
• Molecular Mass: 196.99948
• Monoisotopic Mass: 197.09717166
• SMILES: B(O)(O)c1cnc(nc1)NCCOC
• Canonical SMILES: COCCNc1ncc(cn1)B(O)O
• InChI: InChI=1S/C7H12BN3O3/c1-14-3-2-9-7-10-4-6(5-11-7)8(12)13/h4-5,12-13H,2-3H2,1H3,(H,9,10,11)
• InChIKey: MMSPFXCOMVSROI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(2-methoxyethyl)amino]pyrimidin-5-yl}boronic acid
• IUPAC Traditional name: 2-[(2-methoxyethyl)amino]pyrimidin-5-ylboronic acid
• Synonyms: (2-((2-METHOXYETHYL)AMINO)PYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.406461
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.40474075
• LogD (pH = 7.4): -0.4446036
• Log P: -0.404
• Molar Refractivity: 48.4511 cm^3
• Polarizability: 19.168781 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%