methyl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate

• ChemBase ID: 250389
• Molecular Formular: C12H8ClN3O2
• Molecular Mass: 261.66382
• Monoisotopic Mass: 261.03050419
• SMILES: c1(nc2c(nc1Cl)cccc2)C(C(=O)OC)C#N
• Canonical SMILES: N#CC(c1nc2ccccc2nc1Cl)C(=O)OC
• InChI: InChI=1S/C12H8ClN3O2/c1-18-12(17)7(6-14)10-11(13)16-9-5-3-2-4-8(9)15-10/h2-5,7H,1H3
• InChIKey: YGDTUUXGELOIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
• IUPAC Traditional name: methyl 2-(3-chloroquinoxalin-2-yl)-2-cyanoacetate
• Synonyms: methyl (3-chloroquinoxalin-2-yl)(cyano)acetate

Database IDs

• CAS Number: 10176-23-5
• MDL Number: MFCD07345521
• PubChem SID: 164306299
• PubChem CID: 16226758

CALCULATED PROPERTIES

• Acid pKa: 8.011484
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0840855
• LogD (pH = 7.4): 1.9904772
• Log P: 2.0854206
• Molar Refractivity: 64.2922 cm^3
• Polarizability: 25.99513 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.987

Product Information

• Purity: 95%