methyl quinoxaline-5-carboxylate

• ChemBase ID: 71022
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1ccnc2c(cccc12)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C10H8N2O2/c1-14-10(13)7-3-2-4-8-9(7)12-6-5-11-8/h2-6H,1H3
• InChIKey: LCDDKBKKXKEGPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl quinoxaline-5-carboxylate
• IUPAC Traditional name: methyl quinoxaline-5-carboxylate
• Synonyms: Methyl quinoxaline-5-carboxylate

Database IDs

• CAS Number: 6924-71-6
• MDL Number: MFCD19703859
• PubChem SID: 162036728
• PubChem CID: 56965786

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3025497
• LogD (pH = 7.4): 1.3025553
• Log P: 1.3025553
• Molar Refractivity: 49.4757 cm^3
• Polarizability: 20.480408 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95.0; 95+%; 97%