ethyl 4-chloropyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

• ChemBase ID: 64667
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: n1cnc(c2n1cc(c2)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1cn2c(c1)c(Cl)ncn2
• InChI: InChI=1S/C9H8ClN3O2/c1-2-15-9(14)6-3-7-8(10)11-5-12-13(7)4-6/h3-5H,2H2,1H3
• InChIKey: IBMTWUNSKPQWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 903129-94-2
• MDL Number: MFCD08448163
• PubChem SID: 162030406
• PubChem CID: 17998720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9818518
• LogD (pH = 7.4): 1.9818518
• Log P: 1.9818518
• Molar Refractivity: 67.4391 cm^3
• Polarizability: 21.362644 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%