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

• ChemBase ID: 806188
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: n1nc(nc(c1C(=O)OCC)O)C
• Canonical SMILES: CCOC(=O)c1nnc(nc1O)C
• InChI: InChI=1S/C7H9N3O3/c1-3-13-7(12)5-6(11)8-4(2)9-10-5/h3H2,1-2H3,(H,8,9,11)
• InChIKey: AIVNZBGOMIECIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36286-80-3

CALCULATED PROPERTIES

• Acid pKa: 11.8399105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.80839384
• LogD (pH = 7.4): 0.8083788
• Log P: 0.80839413
• Molar Refractivity: 45.9063 cm^3
• Polarizability: 16.462439 Å^3
• Polar Surface Area: 85.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%