[2-(decahydroquinolin-1-yl)pyrimidin-5-yl]boronic acid

• ChemBase ID: 807385
• Molecular Formular: C13H20BN3O2
• Molecular Mass: 261.1278
• Monoisotopic Mass: 261.1648573
• SMILES: B(O)(O)c1cnc(nc1)N1C2CCCCC2CCC1
• Canonical SMILES: OB(c1cnc(nc1)N1CCCC2C1CCCC2)O
• InChI: InChI=1S/C13H20BN3O2/c18-14(19)11-8-15-13(16-9-11)17-7-3-5-10-4-1-2-6-12(10)17/h8-10,12,18-19H,1-7H2
• InChIKey: HVXYJXNSRCXVIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(decahydroquinolin-1-yl)pyrimidin-5-yl]boronic acid
• IUPAC Traditional name: 2-(octahydro-2H-quinolin-1-yl)pyrimidin-5-ylboronic acid
• Synonyms: [2-(OCTAHYDROQUINOLIN-1(2H)-YL)PYRIMIDIN-5-YL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.396027
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3493252
• LogD (pH = 7.4): 2.308456
• Log P: 2.35
• Molar Refractivity: 69.9976 cm^3
• Polarizability: 28.009684 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%