5-amino-6-bromopyrazine-2-carboxylic acid

• ChemBase ID: 159861
• Molecular Formular: C5H4BrN3O2
• Molecular Mass: 218.00816
• Monoisotopic Mass: 216.94868838
• SMILES: n1c(c(nc(c1)C(=O)O)Br)N
• Canonical SMILES: OC(=O)c1cnc(c(n1)Br)N
• InChI: InChI=1S/C5H4BrN3O2/c6-3-4(7)8-1-2(9-3)5(10)11/h1H,(H2,7,8)(H,10,11)
• InChIKey: ZWJHDIXBWPBYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-bromopyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-amino-6-bromopyrazine-2-carboxylic acid
• Synonyms: 5-Amino-6-bromopyrazine-2-carboxylic Acid; 2-Amino-3-bromopyrazine-5-carboxylic Acid

Database IDs

• CAS Number: 887352-34-3
• PubChem SID: 162253996
• PubChem CID: 4218930

CALCULATED PROPERTIES

• Acid pKa: 3.710343
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4678011
• LogD (pH = 7.4): -2.9801893
• Log P: 0.3211404
• Molar Refractivity: 42.1073 cm^3
• Polarizability: 15.311373 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot DMSO; Hot Methanol
• Apperance: Pale Yellow Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer