(2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}pyrimidin-5-yl)boronic acid

• ChemBase ID: 807365
• Molecular Formular: C11H16BN3O4
• Molecular Mass: 265.07344
• Monoisotopic Mass: 265.12338641
• SMILES: B(O)(O)c1cnc(nc1)N1CCC2(OCCO2)CC1
• Canonical SMILES: OB(c1cnc(nc1)N1CCC2(CC1)OCCO2)O
• InChI: InChI=1S/C11H16BN3O4/c16-12(17)9-7-13-10(14-8-9)15-3-1-11(2-4-15)18-5-6-19-11/h7-8,16-17H,1-6H2
• InChIKey: WDHBOMFMWJHPSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}pyrimidin-5-yl)boronic acid
• IUPAC Traditional name: 2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}pyrimidin-5-ylboronic acid
• Synonyms: [2-(1,4-DIOXA-8-AZASPIRO[4.5]DEC-8-YL)PYRIMIDIN-5-YL]BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.398231
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1653177
• LogD (pH = 7.4): 1.1246564
• Log P: 1.166
• Molar Refractivity: 63.5402 cm^3
• Polarizability: 25.793896 Å^3
• Polar Surface Area: 87.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%