4,6-dichloro-2-cyclopropyl-5-fluoropyrimidine

• ChemBase ID: 54886
• Molecular Formular: C7H5Cl2FN2
• Molecular Mass: 207.0324032
• Monoisotopic Mass: 205.98138175
• SMILES: c1(nc(c(c(n1)Cl)F)Cl)C1CC1
• Canonical SMILES: Fc1c(Cl)nc(nc1Cl)C1CC1
• InChI: InChI=1S/C7H5Cl2FN2/c8-5-4(10)6(9)12-7(11-5)3-1-2-3/h3H,1-2H2
• InChIKey: IWEYDOPVUWBPGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-cyclopropyl-5-fluoropyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-cyclopropyl-5-fluoropyrimidine
• Synonyms: 4,6-Dichloro-2-cyclopropyl-5-fluoropyrimidine

Database IDs

• MDL Number: MFCD19105238
• PubChem SID: 162059649
• PubChem CID: 56773418

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1320662
• LogD (pH = 7.4): 3.1320662
• Log P: 3.1320662
• Molar Refractivity: 46.6945 cm^3
• Polarizability: 17.083227 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >96%