methyl quinoxaline-2-carboxylate

• ChemBase ID: 54329
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: c1ccc2c(c1)nc(cn2)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C10H8N2O2/c1-14-10(13)9-6-11-7-4-2-3-5-8(7)12-9/h2-6H,1H3
• InChIKey: KDPBLDOVCGAWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl quinoxaline-2-carboxylate
• IUPAC Traditional name: methyl quinoxaline-2-carboxylate
• Synonyms: Quinoxaline-2-carboxylic acid methyl ester; Methyl quinoxaline-2-carboxylate

Database IDs

• CAS Number: 1865-11-8
• MDL Number: MFCD02167640
• PubChem SID: 162059092
• PubChem CID: 478049

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4884045
• LogD (pH = 7.4): 1.4884056
• Log P: 1.4884057
• Molar Refractivity: 49.1037 cm^3
• Polarizability: 20.48521 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+%