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

• ChemBase ID: 801517
• Molecular Formular: C6H6ClN3O2
• Molecular Mass: 187.58374
• Monoisotopic Mass: 187.01485413
• SMILES: n1ncnc(c1C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1nncnc1Cl
• InChI: InChI=1S/C6H6ClN3O2/c1-2-12-6(11)4-5(7)8-3-9-10-4/h3H,2H2,1H3
• InChIKey: SSWIEAMVYNEVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4403226
• LogD (pH = 7.4): 0.4403226
• Log P: 0.4403226
• Molar Refractivity: 44.8536 cm^3
• Polarizability: 16.095987 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%