5-bromo-6-methylpyrimidin-4-amine

• ChemBase ID: 67142
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: c1nc(c(c(n1)C)Br)N
• Canonical SMILES: Brc1c(C)ncnc1N
• InChI: InChI=1S/C5H6BrN3/c1-3-4(6)5(7)9-2-8-3/h2H,1H3,(H2,7,8,9)
• InChIKey: QOICQCARYUIEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-methylpyrimidin-4-amine
• IUPAC Traditional name: 5-bromo-6-methylpyrimidin-4-amine
• Synonyms: 4-Amino-5-bromo-6-methylpyrimidine

Database IDs

• CAS Number: 7752-48-9
• MDL Number: MFCD00626351
• PubChem SID: 162032878
• PubChem CID: 604534

CALCULATED PROPERTIES

• Acid pKa: 19.62361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4088586
• LogD (pH = 7.4): 0.70975363
• Log P: 0.71538985
• Molar Refractivity: 39.9505 cm^3
• Polarizability: 14.414919 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%