ethyl 4-chloro-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

• ChemBase ID: 63615
• Molecular Formular: C11H12ClN3O2
• Molecular Mass: 253.68488
• Monoisotopic Mass: 253.06180432
• SMILES: c1(c2c(c(cn2ncn1)C(=O)OCC)CC)Cl
• Canonical SMILES: CCc1c(cn2c1c(Cl)ncn2)C(=O)OCC
• InChI: InChI=1S/C11H12ClN3O2/c1-3-7-8(11(16)17-4-2)5-15-9(7)10(12)13-6-14-15/h5-6H,3-4H2,1-2H3
• InChIKey: QJCOYJRUMINHLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• Synonyms: Ethyl 4-chloro-5-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

Database IDs

• CAS Number: 310442-94-5
• MDL Number: MFCD12756028
• PubChem SID: 162029354
• PubChem CID: 23589544

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9398417
• LogD (pH = 7.4): 2.939842
• Log P: 2.939842
• Molar Refractivity: 77.0813 cm^3
• Polarizability: 24.942446 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%