ethyl 6,7-dichloro-3-hydroxyquinoxaline-2-carboxylate

• ChemBase ID: 64774
• Molecular Formular: C11H8Cl2N2O3
• Molecular Mass: 287.09882
• Monoisotopic Mass: 285.99119749
• SMILES: c1(c(cc2c(c1)nc(c(n2)O)C(=O)OCC)Cl)Cl
• Canonical SMILES: CCOC(=O)c1nc2cc(Cl)c(cc2nc1O)Cl
• InChI: InChI=1S/C11H8Cl2N2O3/c1-2-18-11(17)9-10(16)15-8-4-6(13)5(12)3-7(8)14-9/h3-4H,2H2,1H3,(H,15,16)
• InChIKey: HVUUAJYWVAZYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6,7-dichloro-3-hydroxyquinoxaline-2-carboxylate
• IUPAC Traditional name: ethyl 6,7-dichloro-3-hydroxyquinoxaline-2-carboxylate
• Synonyms: Ethyl 6,7-dichloro-3-hydroxyquinoxaline-2-carboxylate; 6,7-Dichloro-2-(ethoxycarbonyl)-3-hydroxyquinoxaline; Ethyl 6,7-dichloro-3,4-dihydro-3-oxoquinoxaline-2-carboxylate

Database IDs

• CAS Number: 60578-70-3
• MDL Number: MFCD11045110
• PubChem SID: 162030513
• PubChem CID: 6320212

CALCULATED PROPERTIES

• Acid pKa: 11.562793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9941947
• LogD (pH = 7.4): 3.994166
• Log P: 3.9941952
• Molar Refractivity: 65.7563 cm^3
• Polarizability: 26.799698 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%