5-bromo-4-methylpyrimidine

• ChemBase ID: 53148
• Molecular Formular: C5H5BrN2
• Molecular Mass: 173.0106
• Monoisotopic Mass: 171.96361017
• SMILES: n1cncc(c1C)Br
• Canonical SMILES: Brc1cncnc1C
• InChI: InChI=1S/C5H5BrN2/c1-4-5(6)2-7-3-8-4/h2-3H,1H3
• InChIKey: ALRPHTZYJPXPGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methylpyrimidine
• IUPAC Traditional name: 5-bromo-4-methylpyrimidine
• Synonyms: 5-Bromo-4-methylpyrimidine

Database IDs

• CAS Number: 1439-09-4
• MDL Number: MFCD10000597
• PubChem SID: 162057911
• PubChem CID: 12461863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94978994
• LogD (pH = 7.4): 0.9498574
• Log P: 0.94985825
• Molar Refractivity: 34.9366 cm^3
• Polarizability: 13.235372 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%; 95+%; 98%