5-chloro-6-methylpyrazine-2-carboxylic acid

• ChemBase ID: 801258
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: c1c(nc(c(n1)Cl)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(c(n1)C)Cl
• InChI: InChI=1S/C6H5ClN2O2/c1-3-5(7)8-2-4(9-3)6(10)11/h2H,1H3,(H,10,11)
• InChIKey: GWONLNJXMKSZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-methylpyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-methylpyrazine-2-carboxylic acid
• Synonyms: 2-PYRAZINECARBOXYLIC ACID, 5-CHLORO-6-METHYL-

Database IDs

• CAS Number: 188781-36-4

CALCULATED PROPERTIES

• Acid pKa: 3.501648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4547477
• LogD (pH = 7.4): -2.8384542
• Log P: 0.5369262
• Molar Refractivity: 39.086 cm^3
• Polarizability: 14.758552 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%