ethyl 5-chloropyrazine-2-carboxylate

• ChemBase ID: 292038
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: CCOC(=O)c1cnc(Cl)cn1
• Canonical SMILES: CCOC(=O)c1cnc(cn1)Cl
• InChI: InChI=1S/C7H7ClN2O2/c1-2-12-7(11)5-3-10-6(8)4-9-5/h3-4H,2H2,1H3
• InChIKey: CFKGDFQQELWOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloropyrazine-2-carboxylate
• IUPAC Traditional name: ethyl 5-chloropyrazine-2-carboxylate
• Synonyms: Ethyl 5-chloropyrazine-2-carboxylate

Database IDs

• CAS Number: 54013-04-6
• MDL Number: MFCD18070850
• PubChem SID: 180677569
• PubChem CID: 465025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9082581
• LogD (pH = 7.4): 0.9082581
• Log P: 0.9082581
• Molar Refractivity: 44.0122 cm^3
• Polarizability: 16.873997 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%