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

• ChemBase ID: 802727
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(c(nc(c(n1)C)C)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1nc(C)c(nc1Cl)C
• InChI: InChI=1S/C7H7ClN2O2/c1-3-4(2)10-6(8)5(9-3)7(11)12/h1-2H3,(H,11,12)
• InChIKey: HSOOJEQQKCNYKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,6-dimethylpyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-5,6-dimethylpyrazine-2-carboxylic acid
• Synonyms: 3-CHLORO-5,6-DIMETHYLPYRAZINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.2173226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5978427
• LogD (pH = 7.4): -2.7750306
• Log P: 0.6682964
• Molar Refractivity: 43.6775 cm^3
• Polarizability: 16.510551 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%