3-amino-5,6-dichloropyrazine-2-carboxylic acid

• ChemBase ID: 292302
• Molecular Formular: C5H3Cl2N3O2
• Molecular Mass: 208.00222
• Monoisotopic Mass: 206.96023171
• SMILES: Nc1c(nc(Cl)c(Cl)n1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(Cl)c(nc1N)Cl
• InChI: InChI=1S/C5H3Cl2N3O2/c6-2-3(7)10-4(8)1(9-2)5(11)12/h(H2,8,10)(H,11,12)
• InChIKey: UFOUSHWZVOIJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,6-dichloropyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-5,6-dichloropyrazine-2-carboxylic acid
• Synonyms: 3-Amino-5,6-dichloropyrazine-2-carboxylic acid

Database IDs

• CAS Number: 4853-52-5
• PubChem SID: 180677833
• PubChem CID: 343271

CALCULATED PROPERTIES

• Acid pKa: 3.955689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.09324138
• LogD (pH = 7.4): -1.5386223
• Log P: 1.6453094
• Molar Refractivity: 45.3745 cm^3
• Polarizability: 16.285275 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%