5-bromo-3-chloropyrazin-2-amine

• ChemBase ID: 63348
• Molecular Formular: C4H3BrClN3
• Molecular Mass: 208.44372
• Monoisotopic Mass: 206.91988679
• SMILES: c1c(nc(c(n1)N)Cl)Br
• Canonical SMILES: Brc1cnc(c(n1)Cl)N
• InChI: InChI=1S/C4H3BrClN3/c5-2-1-8-4(7)3(6)9-2/h1H,(H2,7,8)
• InChIKey: RLBJPMURTWCBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-chloropyrazin-2-amine
• IUPAC Traditional name: 5-bromo-3-chloropyrazin-2-amine
• Synonyms: 2-Amino-5-bromo-3-chloropyrazine

Database IDs

• CAS Number: 21943-13-5
• MDL Number: MFCD11109828
• PubChem SID: 162029087
• PubChem CID: 46738202

CALCULATED PROPERTIES

• Acid pKa: 17.569141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1019255
• LogD (pH = 7.4): 1.101929
• Log P: 1.1019291
• Molar Refractivity: 41.0892 cm^3
• Polarizability: 14.818216 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%; 95+%; 98%