(2-{[3-(1H-imidazol-1-yl)propyl]amino}pyrimidin-5-yl)boronic acid

• ChemBase ID: 807363
• Molecular Formular: C10H14BN5O2
• Molecular Mass: 247.06146
• Monoisotopic Mass: 247.12405511
• SMILES: B(O)(O)c1cnc(nc1)NCCCn1cncc1
• Canonical SMILES: OB(c1cnc(nc1)NCCCn1cncc1)O
• InChI: InChI=1S/C10H14BN5O2/c17-11(18)9-6-14-10(15-7-9)13-2-1-4-16-5-3-12-8-16/h3,5-8,17-18H,1-2,4H2,(H,13,14,15)
• InChIKey: IOHZJQHVWQSTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(1H-imidazol-1-yl)propyl]amino}pyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-{[3-(imidazol-1-yl)propyl]amino}pyrimidin-5-ylboronic acid
• Synonyms: (2-([3-(1H-IMIDAZOL-1-YL)PROPYL]AMINO)PYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.418409
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.11035
• LogD (pH = 7.4): -0.48694134
• Log P: -0.5306526
• Molar Refractivity: 64.2135 cm^3
• Polarizability: 24.781172 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%