4-iodopyrimidine

• ChemBase ID: 64613
• Molecular Formular: C4H3IN2
• Molecular Mass: 205.98449
• Monoisotopic Mass: 205.93409611
• SMILES: n1c(ccnc1)I
• Canonical SMILES: Ic1ccncn1
• InChI: InChI=1S/C4H3IN2/c5-4-1-2-6-3-7-4/h1-3H
• InChIKey: USYVBQLOSZDDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodopyrimidine
• IUPAC Traditional name: 4-iodopyrimidine
• Synonyms: 4-Iodopyrimidine

Database IDs

• CAS Number: 31462-57-4
• MDL Number: MFCD16251620
• PubChem SID: 162030352
• PubChem CID: 17753392

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0112542
• LogD (pH = 7.4): 1.0112674
• Log P: 1.0112675
• Molar Refractivity: 35.7929 cm^3
• Polarizability: 13.968818 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%