[2-(pyrrolidin-1-yl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 803628
• Molecular Formular: C8H12BN3O2
• Molecular Mass: 193.01078
• Monoisotopic Mass: 193.10225704
• SMILES: B(O)(O)c1cnc(nc1)N1CCCC1
• Canonical SMILES: OB(c1cnc(nc1)N1CCCC1)O
• InChI: InChI=1S/C8H12BN3O2/c13-9(14)7-5-10-8(11-6-7)12-3-1-2-4-12/h5-6,13-14H,1-4H2
• InChIKey: SNAOVFKQOOJCHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyrrolidin-1-yl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyrimidin-5-ylboronic acid
• Synonyms: (2-PYRROLIDIN-1-YLPYRIMIDIN-5-YL)BORONIC ACID

Database IDs

• CAS Number: 955374-13-7

CALCULATED PROPERTIES

• Acid pKa: 8.398543
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7762168
• LogD (pH = 7.4): 0.7355848
• Log P: 0.7769
• Molar Refractivity: 49.1834 cm^3
• Polarizability: 19.551287 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%