ethyl 2-(3-chloro-2-oxo-1,2-dihydropyrazin-1-yl)acetate

• ChemBase ID: 289603
• Molecular Formular: C8H9ClN2O3
• Molecular Mass: 216.62166
• Monoisotopic Mass: 216.03016984
• SMILES: O=C(OCC)Cn1c(=O)c(Cl)ncc1
• Canonical SMILES: CCOC(=O)Cn1ccnc(c1=O)Cl
• InChI: InChI=1S/C8H9ClN2O3/c1-2-14-6(12)5-11-4-3-10-7(9)8(11)13/h3-4H,2,5H2,1H3
• InChIKey: XXDGQFANXYGUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-chloro-2-oxo-1,2-dihydropyrazin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-chloro-2-oxopyrazin-1-yl)acetate
• Synonyms: Ethyl 2-(3-chloro-2-oxopyrazin-1(2H)-yl)acetate

Database IDs

• CAS Number: 1194374-11-2
• MDL Number: MFCD11973832
• PubChem SID: 180675134
• PubChem CID: 9920821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3137504
• LogD (pH = 7.4): 0.3137504
• Log P: 0.3137504
• Molar Refractivity: 49.8774 cm^3
• Polarizability: 19.223375 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%