methyl 5-formylpyrazine-2-carboxylate

• ChemBase ID: 814552
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: c1c(ncc(n1)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(cn1)C=O
• InChI: InChI=1S/C7H6N2O3/c1-12-7(11)6-3-8-5(4-10)2-9-6/h2-4H,1H3
• InChIKey: KNAAFIKYVYERNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-formylpyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-formylpyrazine-2-carboxylate
• Synonyms: methyl 5-formylpyrazine-2-carboxylate

Database IDs

• CAS Number: 710322-57-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1142737
• LogD (pH = 7.4): 0.114273705
• Log P: 0.114273705
• Molar Refractivity: 39.5963 cm^3
• Polarizability: 14.985173 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%