5-bromo-2-methylpyrimidine

• ChemBase ID: 61829
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: c1(ncc(cn1)Br)C
• Canonical SMILES: Brc1cnc(nc1)C
• InChI: InChI=1S/C5H5BrN2/c1-4-7-2-5(6)3-8-4/h2-3H,1H3
• InChIKey: NEDJTEXNSTUKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylpyrimidine
• IUPAC Traditional name: 5-bromo-2-methylpyrimidine
• Synonyms: 2-Methyl-5-bromopyrimidine; 5-Bromo-2-methylpyrimidine

Database IDs

• CAS Number: 7752-78-5
• MDL Number: MFCD07375143
• PubChem SID: 162027568
• PubChem CID: 14387744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3264074
• LogD (pH = 7.4): 1.3264678
• Log P: 1.3264685
• Molar Refractivity: 34.9695 cm^3
• Polarizability: 13.235659 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - B685595

A disubstituted pyrimidine derivative with strong insecticidal effects on house flies.

REFERENCES

• Prikazchikova, L.P. et al.: Fiziol. Aktiv. Veshch., 4, 89 (1972)