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

• ChemBase ID: 807374
• Molecular Formular: C9H10BN3O3
• Molecular Mass: 219.005
• Monoisotopic Mass: 219.0815216
• SMILES: B(O)(O)c1cnc(nc1)NCc1occc1
• Canonical SMILES: OB(c1cnc(nc1)NCc1ccco1)O
• InChI: InChI=1S/C9H10BN3O3/c14-10(15)7-4-11-9(12-5-7)13-6-8-2-1-3-16-8/h1-5,14-15H,6H2,(H,11,12,13)
• InChIKey: PITHXDBMQIAWPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 8.403339
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4850761
• LogD (pH = 7.4): 0.44491717
• Log P: 0.4858
• Molar Refractivity: 54.4111 cm^3
• Polarizability: 21.242586 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%