4,6-dibromopyrimidin-2-amine

• ChemBase ID: 66688
• Molecular Formular: C4H3Br2N3
• Molecular Mass: 252.89472
• Monoisotopic Mass: 250.86937111
• SMILES: c1(nc(cc(n1)Br)Br)N
• Canonical SMILES: Brc1cc(Br)nc(n1)N
• InChI: InChI=1S/C4H3Br2N3/c5-2-1-3(6)9-4(7)8-2/h1H,(H2,7,8,9)
• InChIKey: SJGGFMZIJOFJAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dibromopyrimidin-2-amine
• IUPAC Traditional name: 4,6-dibromopyrimidin-2-amine
• Synonyms: 2-Amino-4,6-dibromopyrimidine

Database IDs

• CAS Number: 856973-26-7
• MDL Number: MFCD09263251
• PubChem SID: 162032425
• PubChem CID: 20234627

CALCULATED PROPERTIES

• Acid pKa: 15.763578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8481412
• LogD (pH = 7.4): 1.8481448
• Log P: 1.8481448
• Molar Refractivity: 44.2987 cm^3
• Polarizability: 15.97298 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+%; 97%