5-bromo-2-(piperidin-3-yloxy)pyrimidine

• ChemBase ID: 290162
• Molecular Formular: C9H12BrN3O
• Molecular Mass: 258.11508
• Monoisotopic Mass: 257.01637402
• SMILES: Brc1cnc(OC2CNCCC2)nc1
• Canonical SMILES: Brc1cnc(nc1)OC1CCCNC1
• InChI: InChI=1S/C9H12BrN3O/c10-7-4-12-9(13-5-7)14-8-2-1-3-11-6-8/h4-5,8,11H,1-3,6H2
• InChIKey: HBAYDUMSWQKSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(piperidin-3-yloxy)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(piperidin-3-yloxy)pyrimidine
• Synonyms: 5-Bromo-2-(piperidin-3-yloxy)pyrimidine

Database IDs

• CAS Number: 914347-73-2
• MDL Number: MFCD08460367
• PubChem SID: 180675693
• PubChem CID: 45036934

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6928393
• LogD (pH = 7.4): -0.43500325
• Log P: 1.440764
• Molar Refractivity: 56.6899 cm^3
• Polarizability: 22.114077 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%