3-amino-6-bromopyrazine-2-carboxylic acid

• ChemBase ID: 66536
• Molecular Formular: C5H4BrN3O2
• Molecular Mass: 218.00816
• Monoisotopic Mass: 216.94868838
• SMILES: c1(c(ncc(n1)Br)N)C(=O)O
• Canonical SMILES: Brc1cnc(c(n1)C(=O)O)N
• InChI: InChI=1S/C5H4BrN3O2/c6-2-1-8-4(7)3(9-2)5(10)11/h1H,(H2,7,8)(H,10,11)
• InChIKey: MTNAQEKMSVDTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 486424-37-7
• MDL Number: MFCD08275681
• PubChem SID: 162032274
• PubChem CID: 18521600

CALCULATED PROPERTIES

• Acid pKa: 3.9044435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.630389
• LogD (pH = 7.4): -2.2402108
• Log P: 0.9711404
• Molar Refractivity: 42.1073 cm^3
• Polarizability: 15.308305 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Yellow Solid
• Melting Point: 172 - 174°C; 178-180°C
• Hydrophobicity(logP): 1.006

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%