4-chloro-5-fluoro-2-methoxypyrimidine

• ChemBase ID: 235231
• Molecular Formular: C5H4ClFN2O
• Molecular Mass: 162.5494632
• Monoisotopic Mass: 161.99961866
• SMILES: n1c(c(cnc1OC)F)Cl
• Canonical SMILES: COc1ncc(c(n1)Cl)F
• InChI: InChI=1S/C5H4ClFN2O/c1-10-5-8-2-3(7)4(6)9-5/h2H,1H3
• InChIKey: SGXQCZHNMNMMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-fluoro-2-methoxypyrimidine
• IUPAC Traditional name: 4-chloro-5-fluoro-2-methoxypyrimidine
• Synonyms: 4-chloro-5-fluoro-2-methoxypyrimidine

Database IDs

• CAS Number: 1801-06-5
• MDL Number: MFCD09834963
• PubChem SID: 164291141
• PubChem CID: 53439896

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5377737
• LogD (pH = 7.4): 1.537774
• Log P: 1.537774
• Molar Refractivity: 35.214 cm^3
• Polarizability: 12.946202 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.512

Product Information

• Purity: 95%; 95+%; 98%