8-(5-bromopyrimidin-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane

• ChemBase ID: 812595
• Molecular Formular: C11H14BrN3O2
• Molecular Mass: 300.15176
• Monoisotopic Mass: 299.0269387
• SMILES: O1CCOC21CCN(CC2)c1ncc(cn1)Br
• Canonical SMILES: Brc1cnc(nc1)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C11H14BrN3O2/c12-9-7-13-10(14-8-9)15-3-1-11(2-4-15)16-5-6-17-11/h7-8H,1-6H2
• InChIKey: APVQNXSPTAYPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(5-bromopyrimidin-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane
• IUPAC Traditional name: 8-(5-bromopyrimidin-2-yl)-1,4-dioxa-8-azaspiro[4.5]decane
• Synonyms: 8-(5-BROMO-PYRIMIDIN-2-YL)-1,4-DIOXA-8-AZA-SPIRO[4.5]DECANE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.268909
• LogD (pH = 7.4): 2.269106
• Log P: 2.2691083
• Molar Refractivity: 66.6175 cm^3
• Polarizability: 25.462225 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%