5-methoxypyrimidine

• ChemBase ID: 68300
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1ncc(cn1)OC
• Canonical SMILES: COc1cncnc1
• InChI: InChI=1S/C5H6N2O/c1-8-5-2-6-4-7-3-5/h2-4H,1H3
• InChIKey: JIADELSANNMYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxypyrimidine
• IUPAC Traditional name: pyrimidine, 5-methoxy-
• Synonyms: 5-Methoxypyrimidine; 5-Methoxypyrimidine

Database IDs

• CAS Number: 31458-33-0
• MDL Number: MFCD04971313
• PubChem SID: 162034032
• PubChem CID: 573467

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10795702
• LogD (pH = 7.4): -0.10793608
• Log P: -0.10793581
• Molar Refractivity: 29.1855 cm^3
• Polarizability: 11.074652 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF
• Apperance: Light Brown

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

REFERENCES

• Yamagami, C., et al.: J. Pharm. Sci., 89, 1505, (2000)
• Schnackenberg, L.K., et al.: J. Chem. Inform. Modeling, 45, 360, (2000)