ethyl 1,2,4-triazine-3-carboxylate

• ChemBase ID: 802878
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: n1nc(ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccnn1
• InChI: InChI=1S/C6H7N3O2/c1-2-11-6(10)5-7-3-4-8-9-5/h3-4H,2H2,1H3
• InChIKey: BSPOWIFCNQWLIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,2,4-triazine-3-carboxylate
• IUPAC Traditional name: ethyl 1,2,4-triazine-3-carboxylate
• Synonyms: ETHYL 1,2,4-TRIAZINE-3-CARBOXYLATE

Database IDs

• CAS Number: 6498-02-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38925827
• LogD (pH = 7.4): -0.38925827
• Log P: -0.38925827
• Molar Refractivity: 39.0204 cm^3
• Polarizability: 14.037432 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%