3-bromopyrazin-2-amine

• ChemBase ID: 66914
• Molecular Formular: C4H4BrN3
• Molecular Mass: 173.99866
• Monoisotopic Mass: 172.95885914
• SMILES: c1(c(nccn1)Br)N
• Canonical SMILES: Nc1nccnc1Br
• InChI: InChI=1S/C4H4BrN3/c5-3-4(6)8-2-1-7-3/h1-2H,(H2,6,8)
• InChIKey: BFEUGUAUYFATRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromopyrazin-2-amine
• IUPAC Traditional name: 3-bromopyrazin-2-amine
• Synonyms: 3-bromopyrazin-2-amine; 2-Amino-3-bromopyrazine

Database IDs

• CAS Number: 21943-12-4
• MDL Number: MFCD09909692
• PubChem SID: 162032650
• PubChem CID: 14735942

CALCULATED PROPERTIES

• Acid pKa: 17.867931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27767512
• LogD (pH = 7.4): 0.27770677
• Log P: 0.2777072
• Molar Refractivity: 35.2231 cm^3
• Polarizability: 12.743619 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.635

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%