5-bromo-2-(piperidin-4-yloxy)pyrimidine

• ChemBase ID: 66610
• Molecular Formular: C9H12BrN3O
• Molecular Mass: 258.11508
• Monoisotopic Mass: 257.01637402
• SMILES: c1(ncc(cn1)Br)OC1CCNCC1
• Canonical SMILES: Brc1cnc(nc1)OC1CCNCC1
• InChI: InChI=1S/C9H12BrN3O/c10-7-5-12-9(13-6-7)14-8-1-3-11-4-2-8/h5-6,8,11H,1-4H2
• InChIKey: BHBAYAHFPQOLRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(piperidin-4-yloxy)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(piperidin-4-yloxy)pyrimidine
• Synonyms: 5-Bromo-2-(piperidin-4-yloxy)pyrimidine

Database IDs

• CAS Number: 792180-52-0
• MDL Number: MFCD08460365
• PubChem SID: 162032347
• PubChem CID: 22591357

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.224026
• LogD (pH = 7.4): -1.3795757
• Log P: 0.983361
• Molar Refractivity: 56.9107 cm^3
• Polarizability: 22.114101 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%