ethyl 3-chloro-2-oxo-1,2-dihydropyrazine-1-carboxylate

• ChemBase ID: 64912
• Molecular Formular: C7H7ClN2O3
• Molecular Mass: 202.59508
• Monoisotopic Mass: 202.01451977
• SMILES: n1(ccnc(c1=O)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)n1ccnc(c1=O)Cl
• InChI: InChI=1S/C7H7ClN2O3/c1-2-13-7(12)10-4-3-9-5(8)6(10)11/h3-4H,2H2,1H3
• InChIKey: XZXUFUFGQVXBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1194374-11-2
• MDL Number: MFCD11973832
• PubChem SID: 162030651
• PubChem CID: 66521756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0740964
• LogD (pH = 7.4): 1.0740964
• Log P: 1.0740964
• Molar Refractivity: 45.3165 cm^3
• Polarizability: 17.41434 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%