ethyl 5-methyl-4-oxo-3H,4H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

• ChemBase ID: 64606
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: n1c[nH]c(=O)c2n1cc(c2C)C(=O)OCC
• Canonical SMILES: Cc1c(cn2c1c(=O)[nH]cn2)C(=O)OCC
• InChI: InChI=1S/C10H11N3O3/c1-3-16-10(15)7-4-13-8(6(7)2)9(14)11-5-12-13/h4-5H,3H2,1-2H3,(H,11,12,14)
• InChIKey: XCUHVGKOOKXZNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-4-oxo-3H,4H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• Synonyms: Ethyl 5-methyl-4-oxo-3,4-dihydropyrrolo-[1,2-f][1,2,4]triazine-6-carboxylate

Database IDs

• CAS Number: 427878-70-4
• MDL Number: MFCD11044884
• PubChem SID: 162030345
• PubChem CID: 11572090

CALCULATED PROPERTIES

• Acid pKa: 9.718682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42174017
• LogD (pH = 7.4): 0.41992208
• Log P: 0.4217644
• Molar Refractivity: 58.531 cm^3
• Polarizability: 20.837591 Å^3
• Polar Surface Area: 72.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%