(2-{[3-(morpholin-4-yl)propyl]amino}pyrimidin-5-yl)boronic acid

• ChemBase ID: 807362
• Molecular Formular: C11H19BN4O3
• Molecular Mass: 266.10456
• Monoisotopic Mass: 266.15502089
• SMILES: B(O)(O)c1cnc(nc1)NCCCN1CCOCC1
• Canonical SMILES: OB(c1cnc(nc1)NCCCN1CCOCC1)O
• InChI: InChI=1S/C11H19BN4O3/c17-12(18)10-8-14-11(15-9-10)13-2-1-3-16-4-6-19-7-5-16/h8-9,17-18H,1-7H2,(H,13,14,15)
• InChIKey: QJIPFNFWPIQGFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(morpholin-4-yl)propyl]amino}pyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-{[3-(morpholin-4-yl)propyl]amino}pyrimidin-5-ylboronic acid
• Synonyms: (2-[(3-MORPHOLIN-4-YLPROPYL)AMINO]PYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.420521
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.9386772
• LogD (pH = 7.4): -0.70333815
• Log P: -0.724081
• Molar Refractivity: 69.3666 cm^3
• Polarizability: 27.304321 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%