3-bromo-6-chloropyrazin-2-amine

• ChemBase ID: 288249
• Molecular Formular: C4H3BrClN3
• Molecular Mass: 208.44372
• Monoisotopic Mass: 206.91988679
• SMILES: Clc1cnc(Br)c(N)n1
• Canonical SMILES: Clc1cnc(c(n1)N)Br
• InChI: InChI=1S/C4H3BrClN3/c5-3-4(7)9-2(6)1-8-3/h1H,(H2,7,9)
• InChIKey: BOLCKGGORFPPJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-chloropyrazin-2-amine
• IUPAC Traditional name: 3-bromo-6-chloropyrazin-2-amine
• Synonyms: 2-Amino-3-bromo-6-chloropyrazine

Database IDs

• CAS Number: 212779-21-0
• MDL Number: MFCD11044158
• PubChem SID: 180673780
• PubChem CID: 17955991

CALCULATED PROPERTIES

• Acid pKa: 17.403532
• 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: 14.819092 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%