ethyl 3-(4-chlorophenyl)-5-hydroxy-1,2,4-triazine-6-carboxylate

• ChemBase ID: 39763
• Molecular Formular: C12H10ClN3O3
• Molecular Mass: 279.6791
• Monoisotopic Mass: 279.04106888
• SMILES: n1c(c(nnc1c1ccc(cc1)Cl)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1nnc(nc1O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClN3O3/c1-2-19-12(18)9-11(17)14-10(16-15-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H,14,16,17)
• InChIKey: DECCOFRXESBYIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-chlorophenyl)-5-hydroxy-1,2,4-triazine-6-carboxylate
• IUPAC Traditional name: ethyl 3-(4-chlorophenyl)-5-hydroxy-1,2,4-triazine-6-carboxylate
• Synonyms: Ethyl 3-(4-chlorophenyl)-5-hydroxy-1,2,4-triazine-6-carboxylate

Database IDs

• MDL Number: MFCD04117779
• PubChem SID: 161003070
• PubChem CID: 2763311

CALCULATED PROPERTIES

• Acid pKa: 11.699173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2159216
• LogD (pH = 7.4): 3.2159007
• Log P: 3.2159219
• Molar Refractivity: 81.4978 cm^3
• Polarizability: 26.766678 Å^3
• Polar Surface Area: 85.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 250 °C; 247-250°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%