5-bromo-6-chloropyrazin-2-amine

• ChemBase ID: 66830
• Molecular Formular: C4H3BrClN3
• Molecular Mass: 208.44372
• Monoisotopic Mass: 206.91988679
• SMILES: c1(cnc(c(n1)Cl)Br)N
• Canonical SMILES: Nc1cnc(c(n1)Cl)Br
• InChI: InChI=1S/C4H3BrClN3/c5-3-4(6)9-2(7)1-8-3/h1H,(H2,7,9)
• InChIKey: CRVPQFAORCSDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloropyrazin-2-amine
• IUPAC Traditional name: 5-bromo-6-chloropyrazin-2-amine
• Synonyms: 2-Amino-5-bromo-6-chloropyrazine; 2-Bromo-3-chloropyrazin-5-amine; 5-Bromo-6-chloropyrazin-2-amine; 3-Bromo-2-chloropyrazin-6-amine; 5-Amino-2-bromo-3-chloropyrazine; 5-BROMO-6-CHLOROPYRAZIN-2-AMINE

Database IDs

• CAS Number: 173253-42-4
• MDL Number: MFCD09909642
• PubChem SID: 162032566
• PubChem CID: 18180207

CALCULATED PROPERTIES

• Acid pKa: 19.378803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.101929
• LogD (pH = 7.4): 1.1019291
• Log P: 1.1019291
• Molar Refractivity: 41.0892 cm^3
• Polarizability: 14.829488 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%