2-(5-chloropyrazin-2-yl)acetic acid

• ChemBase ID: 814320
• Molecular Formular: C6H5ClN2O2
• Molecular Mass: 172.5691
• Monoisotopic Mass: 172.00395509
• SMILES: C(C(=O)O)c1cnc(cn1)Cl
• Canonical SMILES: OC(=O)Cc1cnc(cn1)Cl
• InChI: InChI=1S/C6H5ClN2O2/c7-5-3-8-4(2-9-5)1-6(10)11/h2-3H,1H2,(H,10,11)
• InChIKey: MCEZQJUURIJSNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196151-32-2

CALCULATED PROPERTIES

• Acid pKa: 2.6868846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3519619
• LogD (pH = 7.4): -3.1162114
• Log P: 0.38572145
• Molar Refractivity: 38.5459 cm^3
• Polarizability: 14.838231 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%