4-(2-chloro-5-fluoropyrimidin-4-yl)morpholine

• ChemBase ID: 71970
• Molecular Formular: C8H9ClFN3O
• Molecular Mass: 217.6279632
• Monoisotopic Mass: 217.04181782
• SMILES: c1nc(nc(c1F)N1CCOCC1)Cl
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)Cl
• InChI: InChI=1S/C8H9ClFN3O/c9-8-11-5-6(10)7(12-8)13-1-3-14-4-2-13/h5H,1-4H2
• InChIKey: WSPHSTZJODFDMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-5-fluoropyrimidin-4-yl)morpholine
• IUPAC Traditional name: 4-(2-chloro-5-fluoropyrimidin-4-yl)morpholine
• Synonyms: 4-(2-Chloro-5-fluoropyrimidin-4-yl)morpholine; 4-(2-chloro-5-fluoro-4-pyrimidinyl)morpholine

Database IDs

• CAS Number: 31646-53-4
• MDL Number: MFCD00181612
• PubChem SID: 162037251
• PubChem CID: 3121397

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5849792
• LogD (pH = 7.4): 1.5849886
• Log P: 1.5849887
• Molar Refractivity: 52.2539 cm^3
• Polarizability: 18.865442 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT