4-chloro-5-iodo-6-methylpyrimidine

• ChemBase ID: 294476
• Molecular Formular: C5H4ClIN2
• Molecular Mass: 254.45613
• Monoisotopic Mass: 253.91077382
• SMILES: Cc1c(I)c(Cl)ncn1
• Canonical SMILES: Ic1c(C)ncnc1Cl
• InChI: InChI=1S/C5H4ClIN2/c1-3-4(7)5(6)9-2-8-3/h2H,1H3
• InChIKey: PJJJWNAVCYJROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-iodo-6-methylpyrimidine
• IUPAC Traditional name: 4-chloro-5-iodo-6-methylpyrimidine
• Synonyms: 4-Chloro-5-iodo-6-methylpyrimidine

Database IDs

• CAS Number: 83410-15-5
• MDL Number: MFCD09746251
• PubChem SID: 180680007
• PubChem CID: 12795369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9342166
• LogD (pH = 7.4): 1.9342712
• Log P: 1.9342719
• Molar Refractivity: 46.5424 cm^3
• Polarizability: 17.69387 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%