ethyl 2-(2-carbamoyl-4-chlorophenoxy)pyridine-3-carboxylate

• ChemBase ID: 56248
• Molecular Formular: C15H13ClN2O4
• Molecular Mass: 320.72772
• Monoisotopic Mass: 320.05638459
• SMILES: c1(c(Oc2c(C(=O)OCC)cccn2)ccc(c1)Cl)C(=O)N
• Canonical SMILES: CCOC(=O)c1cccnc1Oc1ccc(cc1C(=O)N)Cl
• InChI: InChI=1S/C15H13ClN2O4/c1-2-21-15(20)10-4-3-7-18-14(10)22-12-6-5-9(16)8-11(12)13(17)19/h3-8H,2H2,1H3,(H2,17,19)
• InChIKey: WQUABOQVFAELIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-carbamoyl-4-chlorophenoxy)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-carbamoyl-4-chlorophenoxy)pyridine-3-carboxylate
• Synonyms: Ethyl 2-[2-(aminocarbonyl)-4-chlorophenoxy]-nicotinate

Database IDs

• MDL Number: MFCD12197740
• PubChem SID: 162061011
• PubChem CID: 46779197

CALCULATED PROPERTIES

• Acid pKa: 13.002121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.665285
• LogD (pH = 7.4): 2.665289
• Log P: 2.665288
• Molar Refractivity: 81.1125 cm^3
• Polarizability: 30.810951 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false