3-(4-ethoxyphenoxy)pyrazine-2-carboxylic acid

• ChemBase ID: 62823
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: c1(c(Oc2ccc(cc2)OCC)nccn1)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)Oc1nccnc1C(=O)O
• InChI: InChI=1S/C13H12N2O4/c1-2-18-9-3-5-10(6-4-9)19-12-11(13(16)17)14-7-8-15-12/h3-8H,2H2,1H3,(H,16,17)
• InChIKey: RCRSPZCPNPXCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenoxy)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-(4-ethoxyphenoxy)pyrazine-2-carboxylic acid
• Synonyms: 3-(4-Ethoxy-phenoxy)-pyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD18011478
• PubChem SID: 162028562
• PubChem CID: 62702570

CALCULATED PROPERTIES

• Acid pKa: 3.7719893
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14463092
• LogD (pH = 7.4): -1.4004061
• Log P: 1.8752156
• Molar Refractivity: 66.3945 cm^3
• Polarizability: 25.617973 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false