5-bromo-3-ethynylpyrazin-2-amine

• ChemBase ID: 66975
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c1(c(nc(cn1)Br)C#C)N
• Canonical SMILES: C#Cc1nc(Br)cnc1N
• InChI: InChI=1S/C6H4BrN3/c1-2-4-6(8)9-3-5(7)10-4/h1,3H,(H2,8,9)
• InChIKey: ZSNRFVADJWPLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-ethynylpyrazin-2-amine
• IUPAC Traditional name: 5-bromo-3-ethynylpyrazin-2-amine
• Synonyms: 2-Amino-5-bromo-3-ethynylpyrazine

Database IDs

• CAS Number: 1209289-08-6
• MDL Number: MFCD09999142
• PubChem SID: 162032711
• PubChem CID: 45789618

CALCULATED PROPERTIES

• Acid pKa: 18.7956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8143882
• LogD (pH = 7.4): 0.81439275
• Log P: 0.8143928
• Molar Refractivity: 40.0234 cm^3
• Polarizability: 15.264304 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+%; 98%