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

• ChemBase ID: 816147
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1(c(nc(c(n1)C)C)C(=O)O)N
• Canonical SMILES: OC(=O)c1nc(C)c(nc1N)C
• InChI: InChI=1S/C7H9N3O2/c1-3-4(2)10-6(8)5(9-3)7(11)12/h1-2H3,(H2,8,10)(H,11,12)
• InChIKey: PSXTUQVQRMXQNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,6-dimethylpyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-5,6-dimethylpyrazine-2-carboxylic acid
• Synonyms: 3-AMINO-5,6-DIMETHYL-2-PYRAZINECARBOXYLIC ACID

Database IDs

• CAS Number: 6294-71-9

CALCULATED PROPERTIES

• Acid pKa: 4.152666
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1440939
• LogD (pH = 7.4): -2.8316007
• Log P: 0.25960612
• Molar Refractivity: 42.8253 cm^3
• Polarizability: 15.635084 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%