4-(5-bromo-2-chloropyrimidin-4-yl)morpholine

• ChemBase ID: 286931
• Molecular Formular: C8H9BrClN3O
• Molecular Mass: 278.53356
• Monoisotopic Mass: 276.9617516
• SMILES: Clc1ncc(Br)c(N2CCOCC2)n1
• Canonical SMILES: Brc1cnc(nc1N1CCOCC1)Cl
• InChI: InChI=1S/C8H9BrClN3O/c9-6-5-11-8(10)12-7(6)13-1-3-14-4-2-13/h5H,1-4H2
• InChIKey: QSJHIFOKLBHDEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-2-chloropyrimidin-4-yl)morpholine
• IUPAC Traditional name: 4-(5-bromo-2-chloropyrimidin-4-yl)morpholine
• Synonyms: 5-Bromo-2-chloro-4-morpholinopyrimidine

Database IDs

• CAS Number: 139502-01-5
• MDL Number: MFCD03671470
• PubChem SID: 180672462
• PubChem CID: 1837529

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.210977
• LogD (pH = 7.4): 2.2110386
• Log P: 2.2110393
• Molar Refractivity: 59.6603 cm^3
• Polarizability: 22.071085 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%