4,6-diiodopyrimidine

• ChemBase ID: 63894
• Molecular Formular: C4H2I2N2
• Molecular Mass: 331.88102
• Monoisotopic Mass: 331.83074407
• SMILES: n1c(cc(nc1)I)I
• Canonical SMILES: Ic1ncnc(c1)I
• InChI: InChI=1S/C4H2I2N2/c5-3-1-4(6)8-2-7-3/h1-2H
• InChIKey: LBVUFZJYMWUZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-diiodopyrimidine
• IUPAC Traditional name: 4,6-diiodopyrimidine
• Synonyms: 4,6-Diiodo-1,3-diazine; 4,6-Diiodopyrimidine

Database IDs

• CAS Number: 19646-06-1
• MDL Number: MFCD00233951
• PubChem SID: 162029633
• PubChem CID: 15760295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9727997
• LogD (pH = 7.4): 1.9727997
• Log P: 1.9727997
• Molar Refractivity: 48.8635 cm^3
• Polarizability: 19.632706 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107.5-108.5°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%