4-chloro-2-ethoxy-5-fluoropyrimidine

• ChemBase ID: 294471
• Molecular Formular: C6H6ClFN2O
• Molecular Mass: 176.5760432
• Monoisotopic Mass: 176.01526872
• SMILES: Fc1cnc(OCC)nc1Cl
• Canonical SMILES: CCOc1ncc(c(n1)Cl)F
• InChI: InChI=1S/C6H6ClFN2O/c1-2-11-6-9-3-4(8)5(7)10-6/h3H,2H2,1H3
• InChIKey: BUVSCQCSEWBHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-ethoxy-5-fluoropyrimidine
• IUPAC Traditional name: 4-chloro-2-ethoxy-5-fluoropyrimidine
• Synonyms: 4-Chloro-2-ethoxy-5-fluoropyrimidine

Database IDs

• CAS Number: 56076-20-1
• PubChem SID: 180680002
• PubChem CID: 2762962

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8945817
• LogD (pH = 7.4): 1.8945819
• Log P: 1.8945819
• Molar Refractivity: 39.9626 cm^3
• Polarizability: 14.742777 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%