5-bromo-4-chloro-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 63375
• Molecular Formular: C5H4BrClN2S
• Molecular Mass: 239.52066
• Monoisotopic Mass: 237.89670882
• SMILES: c1(SC)ncc(Br)c(Cl)n1
• Canonical SMILES: CSc1ncc(c(n1)Cl)Br
• InChI: InChI=1S/C5H4BrClN2S/c1-10-5-8-2-3(6)4(7)9-5/h2H,1H3
• InChIKey: XVRYJQACDDVZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-chloro-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-Bromo-4-chloro-2-(methylthio)pyrimidine

Database IDs

• CAS Number: 63810-78-6
• MDL Number: MFCD00023232
• PubChem SID: 162029114
• PubChem CID: 265881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9497
• LogD (pH = 7.4): 2.949713
• Log P: 2.949713
• Molar Refractivity: 48.9161 cm^3
• Polarizability: 18.425325 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: >95%; 95+%