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

• ChemBase ID: 801510
• Molecular Formular: C7H8ClN3O3
• Molecular Mass: 217.60972
• Monoisotopic Mass: 217.02541881
• SMILES: n1nc(nc(c1Cl)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)c1nc(OC)nnc1Cl
• InChI: InChI=1S/C7H8ClN3O3/c1-3-14-6(12)4-5(8)10-11-7(9-4)13-2/h3H2,1-2H3
• InChIKey: WFHSWULOZFKEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.96143734
• LogD (pH = 7.4): 0.96143734
• Log P: 0.96143734
• Molar Refractivity: 51.2628 cm^3
• Polarizability: 18.675234 Å^3
• Polar Surface Area: 74.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%