5,6-dimethylpyrazine-2-carboxylic acid

• ChemBase ID: 292576
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: Cc1ncc(nc1C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(n1)C)C
• InChI: InChI=1S/C7H8N2O2/c1-4-5(2)9-6(3-8-4)7(10)11/h3H,1-2H3,(H,10,11)
• InChIKey: HNFVMVJWZHNDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethylpyrazine-2-carboxylic acid
• IUPAC Traditional name: 5,6-dimethylpyrazine-2-carboxylic acid
• Synonyms: 5,6-Dimethylpyrazine-2-carboxylic acid; 5,6-DIMETHYL-PYRAZINECARBOXYLIC ACID

Database IDs

• CAS Number: 13515-06-5
• PubChem SID: 180678107
• PubChem CID: 11126456

CALCULATED PROPERTIES

• Acid pKa: 3.5776844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0813997
• LogD (pH = 7.4): -3.5095766
• Log P: -0.15592547
• Molar Refractivity: 37.8114 cm^3
• Polarizability: 14.466375 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%