4-iodo-6-methoxypyrimidine

• ChemBase ID: 64169
• Molecular Formular: C5H5IN2O
• Molecular Mass: 236.01047
• Monoisotopic Mass: 235.94466079
• SMILES: n1c(cc(nc1)OC)I
• Canonical SMILES: COc1cc(I)ncn1
• InChI: InChI=1S/C5H5IN2O/c1-9-5-2-4(6)7-3-8-5/h2-3H,1H3
• InChIKey: QDBUDQCGLQIPKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-6-methoxypyrimidine
• IUPAC Traditional name: 4-iodo-6-methoxypyrimidine
• Synonyms: 4-Iodo-6-methoxypyrimidine

Database IDs

• CAS Number: 161489-05-0
• MDL Number: MFCD07787396
• PubChem SID: 162029908
• PubChem CID: 7127182

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4480491
• LogD (pH = 7.4): 1.4480537
• Log P: 1.4480538
• Molar Refractivity: 42.5696 cm^3
• Polarizability: 16.533133 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%