ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-2-carboxylate

• ChemBase ID: 65005
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: n1c(nc(c2n1ccc2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(Cl)c2n(n1)ccc2
• InChI: InChI=1S/C9H8ClN3O2/c1-2-15-9(14)8-11-7(10)6-4-3-5-13(6)12-8/h3-5H,2H2,1H3
• InChIKey: WRARSQVGYXYTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-2-carboxylate
• IUPAC Traditional name: ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-2-carboxylate
• Synonyms: Ethyl 4-chloropyrrolo[1,2-f][1,2,4]triazine-2-carboxylate; Ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-2-carboxylate

Database IDs

• CAS Number: 1120214-92-7
• MDL Number: MFCD11044886
• PubChem SID: 162030744
• PubChem CID: 37819053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.48912
• LogD (pH = 7.4): 2.48912
• Log P: 2.48912
• Molar Refractivity: 67.1 cm^3
• Polarizability: 21.37571 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%