ethyl 4-chloro-5-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

• ChemBase ID: 63614
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: c1(c(c2c(ncnn2c1)Cl)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn2c(c1C(C)C)c(Cl)ncn2
• InChI: InChI=1S/C12H14ClN3O2/c1-4-18-12(17)8-5-16-10(9(8)7(2)3)11(13)14-6-15-16/h5-7H,4H2,1-3H3
• InChIKey: KVAZOUBYLUYIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5-(propan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5-isopropylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
• Synonyms: Ethyl 4-chloro-5-isopropylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate

Database IDs

• CAS Number: 658084-80-1
• MDL Number: MFCD09037984
• PubChem SID: 162029353
• PubChem CID: 10423125

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.226861
• LogD (pH = 7.4): 3.226861
• Log P: 3.226861
• Molar Refractivity: 81.6299 cm^3
• Polarizability: 26.773397 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%