ethyl 5-chloro-3-methyl-1,2,4-triazine-6-carboxylate

• ChemBase ID: 806189
• Molecular Formular: C7H8ClN3O2
• Molecular Mass: 201.61032
• Monoisotopic Mass: 201.03050419
• SMILES: n1nc(nc(c1C(=O)OCC)Cl)C
• Canonical SMILES: CCOC(=O)c1nnc(nc1Cl)C
• InChI: InChI=1S/C7H8ClN3O2/c1-3-13-7(12)5-6(8)9-4(2)10-11-5/h3H2,1-2H3
• InChIKey: NWRXASFMSMTEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-3-methyl-1,2,4-triazine-6-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-3-methyl-1,2,4-triazine-6-carboxylate
• Synonyms: ETHYL 5-CHLORO-3-METHYL-1,2,4-TRIAZINE-6-CARBOXYLATE

Database IDs

• CAS Number: 141872-16-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6690574
• LogD (pH = 7.4): 0.6690574
• Log P: 0.6690574
• Molar Refractivity: 49.478 cm^3
• Polarizability: 17.835487 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%