(2-{[(pyridin-4-yl)methyl]amino}pyrimidin-5-yl)boronic acid

• ChemBase ID: 807367
• Molecular Formular: C10H11BN4O2
• Molecular Mass: 230.03094
• Monoisotopic Mass: 230.09750601
• SMILES: B(O)(O)c1cnc(nc1)NCc1ccncc1
• Canonical SMILES: OB(c1cnc(nc1)NCc1ccncc1)O
• InChI: InChI=1S/C10H11BN4O2/c16-11(17)9-6-14-10(15-7-9)13-5-8-1-3-12-4-2-8/h1-4,6-7,16-17H,5H2,(H,13,14,15)
• InChIKey: XLJXOCVTENXOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(pyridin-4-yl)methyl]amino}pyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-[(pyridin-4-ylmethyl)amino]pyrimidin-5-ylboronic acid
• Synonyms: (2-[(PYRIDIN-4-YLMETHYL)AMINO]PYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.405091
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.1127884
• LogD (pH = 7.4): 0.18310864
• Log P: 0.2255
• Molar Refractivity: 59.8633 cm^3
• Polarizability: 23.438496 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%