2-iodo-4-methoxypyrimidine

• ChemBase ID: 66588
• Molecular Formular: C5H5IN2O
• Molecular Mass: 236.01047
• Monoisotopic Mass: 235.94466079
• SMILES: c1(nc(ccn1)OC)I
• Canonical SMILES: COc1ccnc(n1)I
• InChI: InChI=1S/C5H5IN2O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
• InChIKey: HJMVIKKKZCNEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-methoxypyrimidine
• IUPAC Traditional name: 2-iodo-4-methoxypyrimidine
• Synonyms: 2-Iodo-4-methoxypyrimidine

Database IDs

• CAS Number: 262353-35-5
• MDL Number: MFCD08275719
• PubChem SID: 162032325
• PubChem CID: 11806622

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5323794
• LogD (pH = 7.4): 1.5323822
• Log P: 1.5323824
• Molar Refractivity: 42.2021 cm^3
• Polarizability: 16.616663 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%