2-chloro-4-(2-fluoropyridin-4-yl)pyrimidine

• ChemBase ID: 806397
• Molecular Formular: C9H5ClFN3
• Molecular Mass: 209.6075032
• Monoisotopic Mass: 209.01560308
• SMILES: c1c(nc(nc1)Cl)c1cc(ncc1)F
• Canonical SMILES: Fc1nccc(c1)c1ccnc(n1)Cl
• InChI: InChI=1S/C9H5ClFN3/c10-9-13-4-2-7(14-9)6-1-3-12-8(11)5-6/h1-5H
• InChIKey: FDEAZDLUUDWXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(2-fluoropyridin-4-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(2-fluoropyridin-4-yl)pyrimidine
• Synonyms: 2-CHLORO-4-(2-FLUOROPYRIDIN-4-YL)PYRIMIDINE

Database IDs

• CAS Number: 361147-25-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3103213
• LogD (pH = 7.4): 2.3103216
• Log P: 2.3103216
• Molar Refractivity: 52.0593 cm^3
• Polarizability: 20.268616 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%