5-(2-methoxy-5-methylphenoxy)pyrazine-2-carboxylic acid

• ChemBase ID: 57549
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: c1(ncc(nc1)Oc1c(ccc(c1)C)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1Oc1cnc(cn1)C(=O)O)C
• InChI: InChI=1S/C13H12N2O4/c1-8-3-4-10(18-2)11(5-8)19-12-7-14-9(6-15-12)13(16)17/h3-7H,1-2H3,(H,16,17)
• InChIKey: FNZFLSZOHLIONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxy-5-methylphenoxy)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(2-methoxy-5-methylphenoxy)pyrazine-2-carboxylic acid
• Synonyms: 5-(2-Methoxy-5-methylphenoxy)pyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13248690
• PubChem SID: 162062312
• PubChem CID: 46318253

CALCULATED PROPERTIES

• Acid pKa: 3.5715168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.10877992
• LogD (pH = 7.4): -1.3210166
• Log P: 2.031829
• Molar Refractivity: 66.6871 cm^3
• Polarizability: 25.544521 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false