5-iodo-4-methylpyrimidine

• ChemBase ID: 68280
• Molecular Formular: C5H5IN2
• Molecular Mass: 220.01107
• Monoisotopic Mass: 219.94974617
• SMILES: c1nc(c(cn1)I)C
• Canonical SMILES: Ic1cncnc1C
• InChI: InChI=1S/C5H5IN2/c1-4-5(6)2-7-3-8-4/h2-3H,1H3
• InChIKey: UEOHKOJFUQOWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-4-methylpyrimidine
• IUPAC Traditional name: 5-iodo-4-methylpyrimidine
• Synonyms: 5-Iodo-4-methylpyrimidine

Database IDs

• CAS Number: 91749-26-7
• MDL Number: MFCD13193365
• PubChem SID: 162034012
• PubChem CID: 13439270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1099746
• LogD (pH = 7.4): 1.1100491
• Log P: 1.1100501
• Molar Refractivity: 40.6763 cm^3
• Polarizability: 15.616071 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%