3-bromo-5-chloropyrazin-2-amine

• ChemBase ID: 65787
• Molecular Formular: C4H3BrClN3
• Molecular Mass: 208.44372
• Monoisotopic Mass: 206.91988679
• SMILES: c1c(nc(c(n1)N)Br)Cl
• Canonical SMILES: Clc1cnc(c(n1)Br)N
• InChI: InChI=1S/C4H3BrClN3/c5-3-4(7)8-1-2(6)9-3/h1H,(H2,7,8)
• InChIKey: ACFBUXHJONGLLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76537-18-3
• MDL Number: MFCD09909643
• PubChem SID: 162031526
• PubChem CID: 10488609

CALCULATED PROPERTIES

• Acid pKa: 17.983295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1019263
• LogD (pH = 7.4): 1.101929
• Log P: 1.1019291
• Molar Refractivity: 41.0892 cm^3
• Polarizability: 14.8095045 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 298°C
• Density: 1.961
• Refractive Index: 1.66

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%