{2-[(3-hydroxypropyl)amino]pyrimidin-5-yl}boronic acid

• ChemBase ID: 807371
• Molecular Formular: C7H12BN3O3
• Molecular Mass: 196.99948
• Monoisotopic Mass: 197.09717166
• SMILES: B(O)(O)c1cnc(nc1)NCCCO
• Canonical SMILES: OCCCNc1ncc(cn1)B(O)O
• InChI: InChI=1S/C7H12BN3O3/c12-3-1-2-9-7-10-4-6(5-11-7)8(13)14/h4-5,12-14H,1-3H2,(H,9,10,11)
• InChIKey: XCVUTCBKLKURJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(3-hydroxypropyl)amino]pyrimidin-5-yl}boronic acid
• IUPAC Traditional name: 2-[(3-hydroxypropyl)amino]pyrimidin-5-ylboronic acid
• Synonyms: (2-[(3-HYDROXYPROPYL)AMINO]PYRIMIDIN-5-YL)BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.408135
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.9309496
• LogD (pH = 7.4): -0.97065455
• Log P: -0.9302
• Molar Refractivity: 48.5653 cm^3
• Polarizability: 19.100195 Å^3
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%