4-chloro-6-ethyl-5-fluoropyrimidine

• ChemBase ID: 70049
• Molecular Formular: C6H6ClFN2
• Molecular Mass: 160.5766432
• Monoisotopic Mass: 160.0203541
• SMILES: c1nc(c(c(n1)CC)F)Cl
• Canonical SMILES: CCc1ncnc(c1F)Cl
• InChI: InChI=1S/C6H6ClFN2/c1-2-4-5(8)6(7)10-3-9-4/h3H,2H2,1H3
• InChIKey: LKTGVRWVTAJGMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethyl-5-fluoropyrimidine
• IUPAC Traditional name: 4-chloro-6-ethyl-5-fluoropyrimidine
• Synonyms: 4-Chloro-6-ethyl-5-fluoropyrimidine

Database IDs

• CAS Number: 137234-74-3
• MDL Number: MFCD07782087
• PubChem SID: 162035774
• PubChem CID: 16743445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8485527
• LogD (pH = 7.4): 1.8485651
• Log P: 1.8485652
• Molar Refractivity: 38.0232 cm^3
• Polarizability: 13.903114 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Liquid
• Hydrophobicity(logP): 1.624

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - C366095

A pyrimidine derivative used as a building block in the preparation of bio-active compounds such as broad-spectrum triazole antifungal agents.

REFERENCES

• Butters, M. et al.: Org. Proc. Res. Dev., 5, 28 (2001)
• Tong, L. et al.: Zhong. Yao., 8, 280 (2001)