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

• ChemBase ID: 87910
• Molecular Formular: C5H4BrClN2S
• Molecular Mass: 239.52066
• Monoisotopic Mass: 237.89670882
• SMILES: n1c(nc(c(c1)Br)SC)Cl
• Canonical SMILES: CSc1nc(Cl)ncc1Br
• InChI: InChI=1S/C5H4BrClN2S/c1-10-4-3(6)2-8-5(7)9-4/h2H,1H3
• InChIKey: GSIMJSNRAAYBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59549-51-8
• MDL Number: MFCD07781218
• PubChem SID: 162074950
• PubChem CID: 12264796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.949713
• LogD (pH = 7.4): 2.949713
• Log P: 2.949713
• Molar Refractivity: 48.9161 cm^3
• Polarizability: 18.457075 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 98%