3-(5-chloropyrazin-2-yl)propanoic acid

• ChemBase ID: 814322
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: C(=O)(CCc1cnc(cn1)Cl)O
• Canonical SMILES: OC(=O)CCc1cnc(cn1)Cl
• InChI: InChI=1S/C7H7ClN2O2/c8-6-4-9-5(3-10-6)1-2-7(11)12/h3-4H,1-2H2,(H,11,12)
• InChIKey: WBLIQBCYCOUWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloropyrazin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-chloropyrazin-2-yl)propanoic acid
• Synonyms: 3-(5-chloropyrazin-2-yl)propanoic acid

Database IDs

• CAS Number: 1196154-48-9

CALCULATED PROPERTIES

• Acid pKa: 3.018279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1277175
• LogD (pH = 7.4): -3.1540508
• Log P: 0.31835574
• Molar Refractivity: 43.0951 cm^3
• Polarizability: 16.650324 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%