ethyl 1,3,5-triazine-2-carboxylate

• ChemBase ID: 801119
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: n1c(ncnc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncncn1
• InChI: InChI=1S/C6H7N3O2/c1-2-11-6(10)5-8-3-7-4-9-5/h3-4H,2H2,1H3
• InChIKey: MYSAUBXZHRJRML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3,5-triazine-2-carboxylate
• IUPAC Traditional name: ethyl 1,3,5-triazine-2-carboxylate
• Synonyms: 1,3,5-TRIAZINE-2-CARBOXYLIC ACID, ETHYL ESTER

Database IDs

• CAS Number: 81840-52-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.42020816
• LogD (pH = 7.4): 0.42020816
• Log P: 0.42020816
• Molar Refractivity: 38.9564 cm^3
• Polarizability: 14.035949 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%